(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C18H24ClN5O3 — CID 120922496

IUPAC(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(NC(C)=O)c(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.Cl
InChIInChI=1S/C18H23N5O3.ClH/c1-11(24)21-16-5-4-13(26-3)6-17(16)22-18(25)15-9-19-8-14(15)12-7-20-23(2)10-12;/h4-7,10,14-15,19H,8-9H2,1-3H3,(H,21,24)(H,22,25);1H/t14-,15+;/m1./s1
InChIKeyXSWXCSVGPNHEMV-LIOBNPLQSA-N
MW393.88 g/mol
LogP1.75
Rot. Bonds5

About (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120922496) has the molecular formula C18H24ClN5O3 and a molecular weight of 393.88 g/mol. Its IUPAC name is (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120922496
Molecular FormulaC18H24ClN5O3
Molecular Weight393.88 g/mol
Exact Mass393.16
IUPAC Name(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(NC(C)=O)c(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.Cl
InChIInChI=1S/C18H23N5O3.ClH/c1-11(24)21-16-5-4-13(26-3)6-17(16)22-18(25)15-9-19-8-14(15)12-7-20-23(2)10-12;/h4-7,10,14-15,19H,8-9H2,1-3H3,(H,21,24)(H,22,25);1H/t14-,15+;/m1./s1
InChIKeyXSWXCSVGPNHEMV-LIOBNPLQSA-N
XLogP1.75
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928693
(3R,4S)-N-(5-methoxy-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931057
(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931055
(3R,4S)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921796
(3R,4S)-N-(4-ethoxy-2-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926499
(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120931895
(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
(3R,4S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918124
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 120917142
(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919955

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120922496) is (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is COc1ccc(NC(C)=O)c(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.Cl.
What is the InChIKey of (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is XSWXCSVGPNHEMV-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H23N5O3.ClH/c1-11(24)21-16-5-4-13(26-3)6-17(16)22-18(25)15-9-19-8-14(15)12-7-20-23(2)10-12;/h4-7,10,14-15,19H,8-9H2,1-3H3,(H,21,24)(H,22,25);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 393.88 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120922496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).