N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide

C11H12ClN3O — CID 177061778

IUPACN-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide
SMILESCc1ccc(N2CCC(NC=O)=N2)cc1Cl
InChIInChI=1S/C11H12ClN3O/c1-8-2-3-9(6-10(8)12)15-5-4-11(14-15)13-7-16/h2-3,6-7H,4-5H2,1H3,(H,13,14,16)
InChIKeyOOMLSLJGKWNQCZ-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.92
Rot. Bonds2

About N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide

N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide (PubChem CID 177061778) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide
PubChem CID177061778
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC NameN-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide
SMILESCc1ccc(N2CCC(NC=O)=N2)cc1Cl
InChIInChI=1S/C11H12ClN3O/c1-8-2-3-9(6-10(8)12)15-5-4-11(14-15)13-7-16/h2-3,6-7H,4-5H2,1H3,(H,13,14,16)
InChIKeyOOMLSLJGKWNQCZ-UHFFFAOYSA-N
XLogP1.92
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide?
The IUPAC name of N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide (CID 177061778) is N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide?
The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide is Cc1ccc(N2CCC(NC=O)=N2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide?
The InChIKey is OOMLSLJGKWNQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-8-2-3-9(6-10(8)12)15-5-4-11(14-15)13-7-16/h2-3,6-7H,4-5H2,1H3,(H,13,14,16).
What are the key properties of N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide?
N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide has a molecular weight of 237.69 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylphenyl)-3,4-dihydropyrazol-5-yl]formamide is sourced from PubChem (CID 177061778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).