(3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H25ClN4O — CID 120930933

IUPAC(3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCC(C)(C)c2ccccc2Cl)cn1
InChIInChI=1S/C19H25ClN4O/c1-19(2,16-6-4-5-7-17(16)20)12-22-18(25)15-10-21-9-14(15)13-8-23-24(3)11-13/h4-8,11,14-15,21H,9-10,12H2,1-3H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyBDXNICFKJYSKNF-CABCVRRESA-N
MW360.89 g/mol
LogP2.47
Rot. Bonds5

About (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120930933) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120930933
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name(3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCC(C)(C)c2ccccc2Cl)cn1
InChIInChI=1S/C19H25ClN4O/c1-19(2,16-6-4-5-7-17(16)20)12-22-18(25)15-10-21-9-14(15)13-8-23-24(3)11-13/h4-8,11,14-15,21H,9-10,12H2,1-3H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyBDXNICFKJYSKNF-CABCVRRESA-N
XLogP2.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[2-(2,6-dichlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931393
(3R,4S)-N-[2-(2-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120930008
(3R,4S)-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926248
(3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935905
(3R,4S)-N-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933282
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[(4-chlorophenyl)-phenylmethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919329
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917687
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937819

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120930933) is (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCC(C)(C)c2ccccc2Cl)cn1.
What is the InChIKey of (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is BDXNICFKJYSKNF-CABCVRRESA-N. The full InChI is InChI=1S/C19H25ClN4O/c1-19(2,16-6-4-5-7-17(16)20)12-22-18(25)15-10-21-9-14(15)13-8-23-24(3)11-13/h4-8,11,14-15,21H,9-10,12H2,1-3H3,(H,22,25)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 360.89 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120930933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).