N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide

C21H21N5O4 — CID 74801780

IUPACN-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide
SMILESC=C1C(=O)N=C(n2nc(C3CC3)cc2NC(=O)c2ccc(OC)c(OC)c2)N=C1C
InChIInChI=1S/C21H21N5O4/c1-11-12(2)22-21(24-19(11)27)26-18(10-15(25-26)13-5-6-13)23-20(28)14-7-8-16(29-3)17(9-14)30-4/h7-10,13H,1,5-6H2,2-4H3,(H,23,28)
InChIKeyZLIXPZHBGWJEAJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.79
Rot. Bonds5

About N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide

N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide (PubChem CID 74801780) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide
PubChem CID74801780
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide
SMILESC=C1C(=O)N=C(n2nc(C3CC3)cc2NC(=O)c2ccc(OC)c(OC)c2)N=C1C
InChIInChI=1S/C21H21N5O4/c1-11-12(2)22-21(24-19(11)27)26-18(10-15(25-26)13-5-6-13)23-20(28)14-7-8-16(29-3)17(9-14)30-4/h7-10,13H,1,5-6H2,2-4H3,(H,23,28)
InChIKeyZLIXPZHBGWJEAJ-UHFFFAOYSA-N
XLogP2.79
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide (CID 74801780) is N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide is C=C1C(=O)N=C(n2nc(C3CC3)cc2NC(=O)c2ccc(OC)c(OC)c2)N=C1C.
What is the InChIKey of N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is ZLIXPZHBGWJEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-11-12(2)22-21(24-19(11)27)26-18(10-15(25-26)13-5-6-13)23-20(28)14-7-8-16(29-3)17(9-14)30-4/h7-10,13H,1,5-6H2,2-4H3,(H,23,28).
What are the key properties of N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide?
N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 407.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 74801780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).