N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide

C18H17ClN6O3 — CID 135954061

IUPACN-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H17ClN6O3/c1-10-8-15(26)23-18(21-10)25-14(7-11(2)24-25)22-17(28)16(27)20-9-12-3-5-13(19)6-4-12/h3-8H,9H2,1-2H3,(H,20,27)(H,22,28)(H,21,23,26)
InChIKeyOHDPCNLRRJFMLL-UHFFFAOYSA-N
MW400.83 g/mol
LogP1.48
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide

N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide (PubChem CID 135954061) has the molecular formula C18H17ClN6O3 and a molecular weight of 400.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide
PubChem CID135954061
Molecular FormulaC18H17ClN6O3
Molecular Weight400.83 g/mol
Exact Mass400.11
IUPAC NameN-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H17ClN6O3/c1-10-8-15(26)23-18(21-10)25-14(7-11(2)24-25)22-17(28)16(27)20-9-12-3-5-13(19)6-4-12/h3-8H,9H2,1-2H3,(H,20,27)(H,22,28)(H,21,23,26)
InChIKeyOHDPCNLRRJFMLL-UHFFFAOYSA-N
XLogP1.48
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 135954060
N-[2-(4-methoxyphenyl)ethyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 135954067
N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-prop-2-enyloxamide
CID 136641277
N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide
CID 135954051
2-chloro-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]propanamide
CID 136636473
4-tert-butyl-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135870128
2-fluoro-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135752929
2-methyl-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135752917
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-3,3-diphenylpropanamide
CID 135752975
4-methoxy-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135752921
3-methyl-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135870125
2-bromo-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135870137

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide (CID 135954061) is N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide is Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)NCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide?
The InChIKey is OHDPCNLRRJFMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3/c1-10-8-15(26)23-18(21-10)25-14(7-11(2)24-25)22-17(28)16(27)20-9-12-3-5-13(19)6-4-12/h3-8H,9H2,1-2H3,(H,20,27)(H,22,28)(H,21,23,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide?
N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide has a molecular weight of 400.83 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]oxamide is sourced from PubChem (CID 135954061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).