(3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C21H26N6O — CID 120919686

IUPAC(3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H26N6O/c1-14-18(15(2)27(25-14)17-7-5-4-6-8-17)12-23-21(28)20-11-22-10-19(20)16-9-24-26(3)13-16/h4-9,13,19-20,22H,10-12H2,1-3H3,(H,23,28)/t19-,20+/m1/s1
InChIKeyUKNDLJHHWCCBCS-UXHICEINSA-N
MW378.48 g/mol
LogP1.84
Rot. Bonds5

About (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120919686) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120919686
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H26N6O/c1-14-18(15(2)27(25-14)17-7-5-4-6-8-17)12-23-21(28)20-11-22-10-19(20)16-9-24-26(3)13-16/h4-9,13,19-20,22H,10-12H2,1-3H3,(H,23,28)/t19-,20+/m1/s1
InChIKeyUKNDLJHHWCCBCS-UXHICEINSA-N
XLogP1.84
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
(3R,4S)-N-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933282
(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937819
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 120920463
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylmethoxyethyl)pyrrolidine-3-carboxamide
CID 120930618
(2S,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
CID 128975644
(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938193
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921769
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]morpholine-3-carboxamide
CID 119691735

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120919686) is (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is UKNDLJHHWCCBCS-UXHICEINSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14-18(15(2)27(25-14)17-7-5-4-6-8-17)12-23-21(28)20-11-22-10-19(20)16-9-24-26(3)13-16/h4-9,13,19-20,22H,10-12H2,1-3H3,(H,23,28)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120919686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).