(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide

C19H23N5O3 — CID 120925043

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H23N5O3/c1-11(12-3-4-17-16(5-12)23-18(25)10-27-17)22-19(26)15-8-20-7-14(15)13-6-21-24(2)9-13/h3-6,9,11,14-15,20H,7-8,10H2,1-2H3,(H,22,26)(H,23,25)/t11?,14-,15+/m1/s1
InChIKeyUQGYVAFZADOHCS-JBAPVGOWSA-N
MW369.43 g/mol
LogP0.93
Rot. Bonds4

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 120925043) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide
PubChem CID120925043
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H23N5O3/c1-11(12-3-4-17-16(5-12)23-18(25)10-27-17)22-19(26)15-8-20-7-14(15)13-6-21-24(2)9-13/h3-6,9,11,14-15,20H,7-8,10H2,1-2H3,(H,22,26)(H,23,25)/t11?,14-,15+/m1/s1
InChIKeyUQGYVAFZADOHCS-JBAPVGOWSA-N
XLogP0.93
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919775
(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922462
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 120933170
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926853
(3R,4S)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923839
(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-N-[2-(dimethylamino)-1-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938260
(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94145915

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide (CID 120925043) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide is CC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is UQGYVAFZADOHCS-JBAPVGOWSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-11(12-3-4-17-16(5-12)23-18(25)10-27-17)22-19(26)15-8-20-7-14(15)13-6-21-24(2)9-13/h3-6,9,11,14-15,20H,7-8,10H2,1-2H3,(H,22,26)(H,23,25)/t11?,14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120925043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).