(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide

C18H21N7O — CID 120963535

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CN(Cc3ncnn3-c3ccccc3)C[C@@H]2C(N)=O)cn1
InChIInChI=1S/C18H21N7O/c1-23-8-13(7-21-23)15-9-24(10-16(15)18(19)26)11-17-20-12-22-25(17)14-5-3-2-4-6-14/h2-8,12,15-16H,9-11H2,1H3,(H2,19,26)/t15-,16+/m1/s1
InChIKeyACDLAOZMQXTWFE-CVEARBPZSA-N
MW351.41 g/mol
LogP0.70
Rot. Bonds5

About (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 120963535) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID120963535
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CN(Cc3ncnn3-c3ccccc3)C[C@@H]2C(N)=O)cn1
InChIInChI=1S/C18H21N7O/c1-23-8-13(7-21-23)15-9-24(10-16(15)18(19)26)11-17-20-12-22-25(17)14-5-3-2-4-6-14/h2-8,12,15-16H,9-11H2,1H3,(H2,19,26)/t15-,16+/m1/s1
InChIKeyACDLAOZMQXTWFE-CVEARBPZSA-N
XLogP0.70
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120963523
(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-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 138055711
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
(3R,4S)-1-(furan-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120949908
(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide
CID 154800186
(3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120951893
methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 124874462
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide (CID 120963535) is (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide is Cn1cc([C@H]2CN(Cc3ncnn3-c3ccccc3)C[C@@H]2C(N)=O)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is ACDLAOZMQXTWFE-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21N7O/c1-23-8-13(7-21-23)15-9-24(10-16(15)18(19)26)11-17-20-12-22-25(17)14-5-3-2-4-6-14/h2-8,12,15-16H,9-11H2,1H3,(H2,19,26)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).