(4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide

C21H24ClN5O2 — CID 156783163

IUPAC(4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCC(=O)N(C)[C@@H]1CN(C(=O)N[C@H](C)c2ccc(Cl)nc2)N=C1c1ccc(C)cc1
InChIInChI=1S/C21H24ClN5O2/c1-13-5-7-16(8-6-13)20-18(26(4)15(3)28)12-27(25-20)21(29)24-14(2)17-9-10-19(22)23-11-17/h5-11,14,18H,12H2,1-4H3,(H,24,29)/t14-,18-/m1/s1
InChIKeyDUMNSAMKTSMJRL-RDTXWAMCSA-N
MW413.91 g/mol
LogP3.38
Rot. Bonds4

About (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide

(4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 156783163) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID156783163
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name(4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCC(=O)N(C)[C@@H]1CN(C(=O)N[C@H](C)c2ccc(Cl)nc2)N=C1c1ccc(C)cc1
InChIInChI=1S/C21H24ClN5O2/c1-13-5-7-16(8-6-13)20-18(26(4)15(3)28)12-27(25-20)21(29)24-14(2)17-9-10-19(22)23-11-17/h5-11,14,18H,12H2,1-4H3,(H,24,29)/t14-,18-/m1/s1
InChIKeyDUMNSAMKTSMJRL-RDTXWAMCSA-N
XLogP3.38
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate
CID 170369293
(4R)-4-(3-acetyl-2-oxoimidazolidin-1-yl)-5-(4-methylphenyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 170318738
(4R)-5-(4-chlorophenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 156783172
(4R)-4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 156783146
(4R)-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 156783160
N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 175077280
(4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 155673431
6-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 9218589
(4R)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carboxamide
CID 170318744
5-chloro-N-[1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide
CID 107244492
(4S)-5-(4-methylphenyl)-N-[1-(5-methylpyrazin-2-yl)ethyl]-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 175069127
(4S)-5-(5-methyl-2-pyridinyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 170318723

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 156783163) is (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide is CC(=O)N(C)[C@@H]1CN(C(=O)N[C@H](C)c2ccc(Cl)nc2)N=C1c1ccc(C)cc1.
What is the InChIKey of (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is DUMNSAMKTSMJRL-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-13-5-7-16(8-6-13)20-18(26(4)15(3)28)12-27(25-20)21(29)24-14(2)17-9-10-19(22)23-11-17/h5-11,14,18H,12H2,1-4H3,(H,24,29)/t14-,18-/m1/s1.
What are the key properties of (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
(4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 156783163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).