N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide

C19H17ClN6O3 — CID 73339957

IUPACN-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide
SMILESC=C1C(=O)N=C(n2nc(C)cc2NC(=O)C(=O)NCc2ccccc2Cl)N=C1C
InChIInChI=1S/C19H17ClN6O3/c1-10-8-15(26(25-10)19-22-12(3)11(2)16(27)24-19)23-18(29)17(28)21-9-13-6-4-5-7-14(13)20/h4-8H,2,9H2,1,3H3,(H,21,28)(H,23,29)
InChIKeyBLKNVBBVOCONJB-UHFFFAOYSA-N
MW412.84 g/mol
LogP1.86
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide

N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide (PubChem CID 73339957) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide
PubChem CID73339957
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC NameN-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide
SMILESC=C1C(=O)N=C(n2nc(C)cc2NC(=O)C(=O)NCc2ccccc2Cl)N=C1C
InChIInChI=1S/C19H17ClN6O3/c1-10-8-15(26(25-10)19-22-12(3)11(2)16(27)24-19)23-18(29)17(28)21-9-13-6-4-5-7-14(13)20/h4-8H,2,9H2,1,3H3,(H,21,28)(H,23,29)
InChIKeyBLKNVBBVOCONJB-UHFFFAOYSA-N
XLogP1.86
TPSA117.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide (CID 73339957) is N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide is C=C1C(=O)N=C(n2nc(C)cc2NC(=O)C(=O)NCc2ccccc2Cl)N=C1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide?
The InChIKey is BLKNVBBVOCONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-10-8-15(26(25-10)19-22-12(3)11(2)16(27)24-19)23-18(29)17(28)21-9-13-6-4-5-7-14(13)20/h4-8H,2,9H2,1,3H3,(H,21,28)(H,23,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide?
N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide has a molecular weight of 412.84 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide is sourced from PubChem (CID 73339957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).