(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C13H18N4O — CID 120963523

IUPAC(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC#CCN1C[C@H](C(N)=O)[C@@H](c2cnn(C)c2)C1
InChIInChI=1S/C13H18N4O/c1-3-4-5-17-8-11(12(9-17)13(14)18)10-6-15-16(2)7-10/h6-7,11-12H,5,8-9H2,1-2H3,(H2,14,18)/t11-,12+/m1/s1
InChIKeyWTEQRHJPCZDDSA-NEPJUHHUSA-N
MW246.31 g/mol
LogP-0.06
Rot. Bonds3

About (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120963523) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120963523
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC#CCN1C[C@H](C(N)=O)[C@@H](c2cnn(C)c2)C1
InChIInChI=1S/C13H18N4O/c1-3-4-5-17-8-11(12(9-17)13(14)18)10-6-15-16(2)7-10/h6-7,11-12H,5,8-9H2,1-2H3,(H2,14,18)/t11-,12+/m1/s1
InChIKeyWTEQRHJPCZDDSA-NEPJUHHUSA-N
XLogP-0.06
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 120963535
(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 154796944
(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-methylquinolin-6-yl)methyl]pyrrolidine-3-carboxamide
CID 154801731
(3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120951893
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 128528501
(3R,4S)-1-(furan-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120949908
(3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 154737467
2-(1-methylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81009464
(3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120949915
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590682
2-methyl-1-[2-(1-methylpyrazol-4-yl)cyclopropyl]propan-1-one
CID 139468604

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120963523) is (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CC#CCN1C[C@H](C(N)=O)[C@@H](c2cnn(C)c2)C1.
What is the InChIKey of (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is WTEQRHJPCZDDSA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-4-5-17-8-11(12(9-17)13(14)18)10-6-15-16(2)7-10/h6-7,11-12H,5,8-9H2,1-2H3,(H2,14,18)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 246.31 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).