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

C20H22ClN5O2 — CID 167170763

IUPAC4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCC(=O)N(C)C1CN(C(=O)NCc2ccc(Cl)nc2)N=C1c1ccc(C)cc1
InChIInChI=1S/C20H22ClN5O2/c1-13-4-7-16(8-5-13)19-17(25(3)14(2)27)12-26(24-19)20(28)23-11-15-6-9-18(21)22-10-15/h4-10,17H,11-12H2,1-3H3,(H,23,28)
InChIKeyRGDCDCKAXQFOLU-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.82
Rot. Bonds4

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

4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 167170763) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID167170763
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCC(=O)N(C)C1CN(C(=O)NCc2ccc(Cl)nc2)N=C1c1ccc(C)cc1
InChIInChI=1S/C20H22ClN5O2/c1-13-4-7-16(8-5-13)19-17(25(3)14(2)27)12-26(24-19)20(28)23-11-15-6-9-18(21)22-10-15/h4-10,17H,11-12H2,1-3H3,(H,23,28)
InChIKeyRGDCDCKAXQFOLU-UHFFFAOYSA-N
XLogP2.82
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.82
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

(4R)-4-[acetyl(methyl)amino]-N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 156783163
4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide
CID 167170765
5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide
CID 167170659
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60532408
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid
CID 90782417
3-[(6-chloro-3-pyridinyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397875
5-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 167170742
2-[(6-chloro-3-pyridinyl)methylamino]-1-(4-methylphenyl)ethanol
CID 111476645
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245271
3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 76866163

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 167170763) is 4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide is CC(=O)N(C)C1CN(C(=O)NCc2ccc(Cl)nc2)N=C1c1ccc(C)cc1.
What is the InChIKey of 4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RGDCDCKAXQFOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-13-4-7-16(8-5-13)19-17(25(3)14(2)27)12-26(24-19)20(28)23-11-15-6-9-18(21)22-10-15/h4-10,17H,11-12H2,1-3H3,(H,23,28).
What are the key properties of 4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 167170763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).