4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide

C13H12ClN3O2 — CID 892313

IUPAC4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12ClN3O2/c1-17-8-10(14)12(16-17)13(19)15-7-11(18)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,19)
InChIKeyCUJBDMOLECMFKQ-UHFFFAOYSA-N
MW277.71 g/mol
LogP1.69
Rot. Bonds4

About 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide

4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide (PubChem CID 892313) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide
PubChem CID892313
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12ClN3O2/c1-17-8-10(14)12(16-17)13(19)15-7-11(18)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,19)
InChIKeyCUJBDMOLECMFKQ-UHFFFAOYSA-N
XLogP1.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide (CID 892313) is 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)NCC(=O)c2ccccc2)n1.
What is the InChIKey of 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide?
The InChIKey is CUJBDMOLECMFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-17-8-10(14)12(16-17)13(19)15-7-11(18)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,19).
What are the key properties of 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide?
4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide has a molecular weight of 277.71 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-phenacylpyrazole-3-carboxamide is sourced from PubChem (CID 892313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).