1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride

C17H21ClN4O — CID 120931629

IUPAC1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2Cc3ccccc3C2)cn1
InChIInChI=1S/C17H20N4O.ClH/c1-20-9-14(6-19-20)15-7-18-8-16(15)17(22)21-10-12-4-2-3-5-13(12)11-21;/h2-6,9,15-16,18H,7-8,10-11H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyYYODNVMQCTWKQT-RCPFAERMSA-N
MW332.83 g/mol
LogP1.69
Rot. Bonds2

About 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride

1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 120931629) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
PubChem CID120931629
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2Cc3ccccc3C2)cn1
InChIInChI=1S/C17H20N4O.ClH/c1-20-9-14(6-19-20)15-7-18-8-16(15)17(22)21-10-12-4-2-3-5-13(12)11-21;/h2-6,9,15-16,18H,7-8,10-11H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyYYODNVMQCTWKQT-RCPFAERMSA-N
XLogP1.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939752
1-cyclopropyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-2-one;hydrochloride
CID 120933138
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
(3R,4S)-N-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933282
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
(2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120935558
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120932214
1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone
CID 128994244
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (CID 120931629) is 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2Cc3ccccc3C2)cn1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The InChIKey is YYODNVMQCTWKQT-RCPFAERMSA-N. The full InChI is InChI=1S/C17H20N4O.ClH/c1-20-9-14(6-19-20)15-7-18-8-16(15)17(22)21-10-12-4-2-3-5-13(12)11-21;/h2-6,9,15-16,18H,7-8,10-11H2,1H3;1H/t15-,16+;/m1./s1.
What are the key properties of 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120931629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).