(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C22H25ClN4O — CID 120917707

IUPAC(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C22H24N4O.ClH/c1-26-15-18(12-24-26)19-13-23-14-20(19)22(27)25-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-12,15,19-21,23H,13-14H2,1H3,(H,25,27);1H/t19-,20+;/m1./s1
InChIKeyQUNDILNBVYHXOQ-FDOHDBATSA-N
MW396.92 g/mol
LogP3.05
Rot. Bonds5

About (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120917707) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120917707
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C22H24N4O.ClH/c1-26-15-18(12-24-26)19-13-23-14-20(19)22(27)25-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-12,15,19-21,23H,13-14H2,1H3,(H,25,27);1H/t19-,20+;/m1./s1
InChIKeyQUNDILNBVYHXOQ-FDOHDBATSA-N
XLogP3.05
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120917707) is (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is QUNDILNBVYHXOQ-FDOHDBATSA-N. The full InChI is InChI=1S/C22H24N4O.ClH/c1-26-15-18(12-24-26)19-13-23-14-20(19)22(27)25-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-12,15,19-21,23H,13-14H2,1H3,(H,25,27);1H/t19-,20+;/m1./s1.
What are the key properties of (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120917707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).