1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H25N5O2 — CID 110231127

IUPAC1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESC#CCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccn(C)n2)C1
InChIInChI=1S/C25H25N5O2/c1-3-12-27-24(32)25(11-15-30(18-25)23(31)22-10-14-29(2)28-22)16-19-7-4-5-9-21(19)20-8-6-13-26-17-20/h1,4-10,13-14,17H,11-12,15-16,18H2,2H3,(H,27,32)
InChIKeyZFHCXSFSNKVVMK-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.31
Rot. Bonds6

About 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110231127) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110231127
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESC#CCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccn(C)n2)C1
InChIInChI=1S/C25H25N5O2/c1-3-12-27-24(32)25(11-15-30(18-25)23(31)22-10-14-29(2)28-22)16-19-7-4-5-9-21(19)20-8-6-13-26-17-20/h1,4-10,13-14,17H,11-12,15-16,18H2,2H3,(H,27,32)
InChIKeyZFHCXSFSNKVVMK-UHFFFAOYSA-N
XLogP2.31
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-prop-2-ynyl-1-(pyridine-2-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92547962
(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605213
N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231116
N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231108
(3S)-N-(2-methylpropyl)-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92606202
(3R)-1-(cyclobutanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579134
(3R)-3-[[2-(2-fluorophenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579949
(3R)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592103
(3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92585013
(3S)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592104
(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592040
N-ethyl-1-(1H-pyrazole-5-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231842

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110231127) is 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is C#CCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccn(C)n2)C1.
What is the InChIKey of 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is ZFHCXSFSNKVVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-3-12-27-24(32)25(11-15-30(18-25)23(31)22-10-14-29(2)28-22)16-19-7-4-5-9-21(19)20-8-6-13-26-17-20/h1,4-10,13-14,17H,11-12,15-16,18H2,2H3,(H,27,32).
What are the key properties of 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazole-3-carbonyl)-N-prop-2-ynyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110231127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).