(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C17H20ClN5O3 — CID 120929758

IUPAC(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3c(c2)oc(=O)n3C)cn1
InChIInChI=1S/C17H19N5O3.ClH/c1-21-9-10(6-19-21)12-7-18-8-13(12)16(23)20-11-3-4-14-15(5-11)25-17(24)22(14)2;/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,20,23);1H/t12-,13+;/m1./s1
InChIKeyQPZHDNHYDSXCIP-KZCZEQIWSA-N
MW377.83 g/mol
LogP1.23
Rot. Bonds3

About (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120929758) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120929758
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3c(c2)oc(=O)n3C)cn1
InChIInChI=1S/C17H19N5O3.ClH/c1-21-9-10(6-19-21)12-7-18-8-13(12)16(23)20-11-3-4-14-15(5-11)25-17(24)22(14)2;/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,20,23);1H/t12-,13+;/m1./s1
InChIKeyQPZHDNHYDSXCIP-KZCZEQIWSA-N
XLogP1.23
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927107
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride
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(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrrolidine-3-carboxamide;hydrochloride
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(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
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(3R,4S)-N-(9-ethylcarbazol-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
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(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922524
(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917039
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperidine-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120929758) is (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3c(c2)oc(=O)n3C)cn1.
What is the InChIKey of (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is QPZHDNHYDSXCIP-KZCZEQIWSA-N. The full InChI is InChI=1S/C17H19N5O3.ClH/c1-21-9-10(6-19-21)12-7-18-8-13(12)16(23)20-11-3-4-14-15(5-11)25-17(24)22(14)2;/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,20,23);1H/t12-,13+;/m1./s1.
What are the key properties of (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 377.83 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120929758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).