(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C20H28ClN5O2 — CID 120921302

IUPAC(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl
InChIInChI=1S/C20H27N5O2.ClH/c1-13(2)8-19(26)23-15-4-6-16(7-5-15)24-20(27)18-11-21-10-17(18)14-9-22-25(3)12-14;/h4-7,9,12-13,17-18,21H,8,10-11H2,1-3H3,(H,23,26)(H,24,27);1H/t17-,18+;/m1./s1
InChIKeyNTIQHWJPYFXXJE-URBRKQAFSA-N
MW405.93 g/mol
LogP2.77
Rot. Bonds6

About (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120921302) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120921302
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC Name(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl
InChIInChI=1S/C20H27N5O2.ClH/c1-13(2)8-19(26)23-15-4-6-16(7-5-15)24-20(27)18-11-21-10-17(18)14-9-22-25(3)12-14;/h4-7,9,12-13,17-18,21H,8,10-11H2,1-3H3,(H,23,26)(H,24,27);1H/t17-,18+;/m1./s1
InChIKeyNTIQHWJPYFXXJE-URBRKQAFSA-N
XLogP2.77
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933666
(3R,4S)-N-[4-(2,2-difluoroethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935833
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide
CID 120928327
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 120924661
(3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923089
ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120917265
(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936405
methyl 3-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]propanoate;hydrochloride
CID 120929467

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120921302) is (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CC(C)CC(=O)Nc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl.
What is the InChIKey of (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is NTIQHWJPYFXXJE-URBRKQAFSA-N. The full InChI is InChI=1S/C20H27N5O2.ClH/c1-13(2)8-19(26)23-15-4-6-16(7-5-15)24-20(27)18-11-21-10-17(18)14-9-22-25(3)12-14;/h4-7,9,12-13,17-18,21H,8,10-11H2,1-3H3,(H,23,26)(H,24,27);1H/t17-,18+;/m1./s1.
What are the key properties of (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120921302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).