1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

C40H50N12O5 — CID 158875556

IUPAC1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESN[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(C2CCOCC2)n1.O=C(O)c1ccn(C2CCOCC2)n1
InChIInChI=1S/C20H24N6O2.C11H14N4.C9H12N2O3/c27-20(17-4-10-26(23-17)16-5-12-28-13-6-16)22-15-3-9-25(14-15)19-18-2-1-8-24(18)11-7-21-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-9(13)8-1-4-11(10-8)7-2-5-14-6-3-7/h1-2,4,7-8,10-11,15-16H,3,5-6,9,12-14H2,(H,22,27);1-2,4-5,7,9H,3,6,8,12H2;1,4,7H,2-3,5-6H2,(H,12,13)/t15-;9-;/m00./s1
InChIKeyJCJQDQIXCLTALE-NLNGKRTRSA-N
MW778.92 g/mol
LogP3.70
Rot. Bonds7

About 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (PubChem CID 158875556) has the molecular formula C40H50N12O5 and a molecular weight of 778.92 g/mol. Its IUPAC name is 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
PubChem CID158875556
Molecular FormulaC40H50N12O5
Molecular Weight778.92 g/mol
Exact Mass778.40
IUPAC Name1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESN[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(C2CCOCC2)n1.O=C(O)c1ccn(C2CCOCC2)n1
InChIInChI=1S/C20H24N6O2.C11H14N4.C9H12N2O3/c27-20(17-4-10-26(23-17)16-5-12-28-13-6-16)22-15-3-9-25(14-15)19-18-2-1-8-24(18)11-7-21-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-9(13)8-1-4-11(10-8)7-2-5-14-6-3-7/h1-2,4,7-8,10-11,15-16H,3,5-6,9,12-14H2,(H,22,27);1-2,4-5,7,9H,3,6,8,12H2;1,4,7H,2-3,5-6H2,(H,12,13)/t15-;9-;/m00./s1
InChIKeyJCJQDQIXCLTALE-NLNGKRTRSA-N
XLogP3.70
TPSA187.60 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.92
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine with MolForge

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Related Compounds

1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
CID 90192066
[1-[4-[(4,4-difluorocyclohexyl)amino]-1-methylimidazo[4,5-c]pyridin-6-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]-1-methylimidazo[4,5-c]pyridin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-1-methylimidazo[4,5-c]pyridin-6-yl]pyrazole-3-carboxylate
CID 161204057
1-[6-[3-Carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]hexyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid
CID 167013394
1-[3-[3-Carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazol-1-yl]propyl]-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyrazole-3-carboxylic acid
CID 167013397
1-(oxan-4-yl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)pyrazole-3-carboxamide
CID 75202837
2-amino-3-[(E)-4-(2-amino-6-carbamoylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide;2-ethyl-5-methylpyrazole-3-carboxylic acid
CID 157127238
(3-amino-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)methanol;1-(4-chlorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;1-chloropyrrolo[1,2-a]pyrazine;(3-methylpyrrolidin-3-yl)methanol;(3-methyl-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)methanol;hydrochloride
CID 157430086
1-(5-chloro-2-pyridinyl)pyrazole-3-carboxylic acid;1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
CID 157542140
1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
CID 157849836
1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylic acid;1-(3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
CID 157856293
(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine;N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1-(2-methylphenyl)pyrazole-3-carboxamide;1-(2-methylphenyl)pyrazole-3-carboxylic acid
CID 157898843
1-[2-(cyanomethyl)phenyl]-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-[2-(isocyanomethyl)phenyl]pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
CID 157974600

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The IUPAC name of 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (CID 158875556) is 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.
What is the SMILES notation for 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The canonical SMILES for 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(C2CCOCC2)n1.O=C(O)c1ccn(C2CCOCC2)n1.
What is the InChIKey of 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The InChIKey is JCJQDQIXCLTALE-NLNGKRTRSA-N. The full InChI is InChI=1S/C20H24N6O2.C11H14N4.C9H12N2O3/c27-20(17-4-10-26(23-17)16-5-12-28-13-6-16)22-15-3-9-25(14-15)19-18-2-1-8-24(18)11-7-21-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-9(13)8-1-4-11(10-8)7-2-5-14-6-3-7/h1-2,4,7-8,10-11,15-16H,3,5-6,9,12-14H2,(H,22,27);1-2,4-5,7,9H,3,6,8,12H2;1,4,7H,2-3,5-6H2,(H,12,13)/t15-;9-;/m00./s1.
What are the key properties of 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine has a molecular weight of 778.92 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 158875556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).