2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one

C17H18ClN5O — CID 169018020

IUPAC2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H18ClN5O/c1-3-14-9-16(24)21-17(20-14)23-15(7-11(2)22-23)19-10-12-5-4-6-13(18)8-12/h4-9,19H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyODGZVZGZRZBHKQ-UHFFFAOYSA-N
MW343.82 g/mol
LogP3.09
Rot. Bonds5

About 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one

2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 169018020) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID169018020
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H18ClN5O/c1-3-14-9-16(24)21-17(20-14)23-15(7-11(2)22-23)19-10-12-5-4-6-13(18)8-12/h4-9,19H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyODGZVZGZRZBHKQ-UHFFFAOYSA-N
XLogP3.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-(3-methyl-5-((4-methylphenyl)amino)-1H-pyrazol-1-yl)-1,4-dihydropyrimidin-4-one
CID 135415440
2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(3-chloro-2-methylphenyl)urea
CID 2811755
2-(3-chloro-4-fluorophenyl)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)acetamide
CID 146014436
1-(1-(3-(2-aminoethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 21867288
1-(3-tert-butyl-1-m-tolyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 44473625
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-phenylpyrimidin-4(1H)-one
CID 135433800
3-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753078
4-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753079
N-(4-chlorophenyl)-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanamide
CID 135885928
N-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanamide
CID 135885934
10-chloro-8-methyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 136962547

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (CID 169018020) is 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is ODGZVZGZRZBHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-3-14-9-16(24)21-17(20-14)23-15(7-11(2)22-23)19-10-12-5-4-6-13(18)8-12/h4-9,19H,3,10H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 343.82 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169018020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).