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

C16H21N5O3 — CID 164780142

IUPAC3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H21N5O3/c1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2/h1,6,10-11,18H,2,7-9H2,3-4H3,(H2,17,23)/t10-,11-/m0/s1
InChIKeyFFHKCPLNYWPKDN-QWRGUYRKSA-N
MW331.38 g/mol
LogP-0.02
Rot. Bonds6

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

3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 164780142) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID164780142
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H21N5O3/c1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2/h1,6,10-11,18H,2,7-9H2,3-4H3,(H2,17,23)/t10-,11-/m0/s1
InChIKeyFFHKCPLNYWPKDN-QWRGUYRKSA-N
XLogP-0.02
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.02
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,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-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

Related Compounds

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
CID 162381863
CID 162381863
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,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 164780142) is 3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is FFHKCPLNYWPKDN-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2/h1,6,10-11,18H,2,7-9H2,3-4H3,(H2,17,23)/t10-,11-/m0/s1.
What are the key properties of 3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 331.38 g/mol, XLogP of -0.02, 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,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 164780142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).