3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C17H23N5O3 — CID 167082117

IUPAC3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(C(=O)C(=C)C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C17H23N5O3/c1-6-13-14(15(18)23)16(19-4)22(20-13)11-7-12(9-25-5)21(8-11)17(24)10(2)3/h1,11-12,19H,2,7-9H2,3-5H3,(H2,18,23)/t11-,12+/m0/s1
InChIKeyPBMCRCLHPMMGKA-NWDGAFQWSA-N
MW345.40 g/mol
LogP0.37
Rot. Bonds6

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

3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 167082117) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID167082117
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(C(=O)C(=C)C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C17H23N5O3/c1-6-13-14(15(18)23)16(19-4)22(20-13)11-7-12(9-25-5)21(8-11)17(24)10(2)3/h1,11-12,19H,2,7-9H2,3-5H3,(H2,18,23)/t11-,12+/m0/s1
InChIKeyPBMCRCLHPMMGKA-NWDGAFQWSA-N
XLogP0.37
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 167082117) is 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@H](COC)N(C(=O)C(=C)C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is PBMCRCLHPMMGKA-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-6-13-14(15(18)23)16(19-4)22(20-13)11-7-12(9-25-5)21(8-11)17(24)10(2)3/h1,11-12,19H,2,7-9H2,3-5H3,(H2,18,23)/t11-,12+/m0/s1.
What are the key properties of 3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 0.37, 6 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-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 167082117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).