3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C16H23N5O2 — CID 168927829

IUPAC3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(CC=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H23N5O2/c1-5-7-20-9-11(8-12(20)10-23-4)21-16(18-3)14(15(17)22)13(6-2)19-21/h2,5,11-12,18H,1,7-10H2,3-4H3,(H2,17,22)/t11-,12+/m0/s1
InChIKeyNKEIHFBGFIWIGO-NWDGAFQWSA-N
MW317.39 g/mol
LogP0.45
Rot. Bonds7

About 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 168927829) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID168927829
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(CC=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H23N5O2/c1-5-7-20-9-11(8-12(20)10-23-4)21-16(18-3)14(15(17)22)13(6-2)19-21/h2,5,11-12,18H,1,7-10H2,3-4H3,(H2,17,22)/t11-,12+/m0/s1
InChIKeyNKEIHFBGFIWIGO-NWDGAFQWSA-N
XLogP0.45
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380826
1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162380897
CID 162381045
CID 162381045
1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381047
3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381226
3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381411
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381629
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381702
1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381884
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 164780250
1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162380636
1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380646

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 168927829) is 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@H](COC)N(CC=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is NKEIHFBGFIWIGO-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-5-7-20-9-11(8-12(20)10-23-4)21-16(18-3)14(15(17)22)13(6-2)19-21/h2,5,11-12,18H,1,7-10H2,3-4H3,(H2,17,22)/t11-,12+/m0/s1.
What are the key properties of 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 168927829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).