3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide

C20H31BrN6O4 — CID 162381590

IUPAC3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)C[C@@H]1COC
InChIInChI=1S/C20H31BrN6O4/c1-3-16(28)26-12-14(11-15(26)13-30-2)27-20(17(19(22)29)18(21)24-27)23-5-4-6-25-7-9-31-10-8-25/h3,14-15,23H,1,4-13H2,2H3,(H2,22,29)/t14-,15+/m0/s1
InChIKeyHTRDBTXTONAFQR-LSDHHAIUSA-N
MW499.41 g/mol
LogP0.85
Rot. Bonds10

About 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide

3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide (PubChem CID 162381590) has the molecular formula C20H31BrN6O4 and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide
PubChem CID162381590
Molecular FormulaC20H31BrN6O4
Molecular Weight499.41 g/mol
Exact Mass498.16
IUPAC Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)C[C@@H]1COC
InChIInChI=1S/C20H31BrN6O4/c1-3-16(28)26-12-14(11-15(26)13-30-2)27-20(17(19(22)29)18(21)24-27)23-5-4-6-25-7-9-31-10-8-25/h3,14-15,23H,1,4-13H2,2H3,(H2,22,29)/t14-,15+/m0/s1
InChIKeyHTRDBTXTONAFQR-LSDHHAIUSA-N
XLogP0.85
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381241
3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 167081947
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 160668949
3-(2-imidazo[1,2-a]pyridin-2-ylethynyl)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381254
tert-butyl (2R,4S)-4-(3-bromo-4-cyano-5-formamidopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380619
3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381485
3-[2-(8-cyclopropylimidazo[1,5-a]pyridin-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 168927830
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162381687
5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164985255
5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 168927894
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170521997
2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 175742666

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide (CID 162381590) is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)C[C@@H]1COC.
What is the InChIKey of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide?
The InChIKey is HTRDBTXTONAFQR-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H31BrN6O4/c1-3-16(28)26-12-14(11-15(26)13-30-2)27-20(17(19(22)29)18(21)24-27)23-5-4-6-25-7-9-31-10-8-25/h3,14-15,23H,1,4-13H2,2H3,(H2,22,29)/t14-,15+/m0/s1.
What are the key properties of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide?
3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide has a molecular weight of 499.41 g/mol, XLogP of 0.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).