N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide

C13H12ClF2N3O2 — CID 71985793

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H12ClF2N3O2/c1-7-10(6-18-19-7)12(20)17-5-8-4-9(14)2-3-11(8)21-13(15)16/h2-4,6,13H,5H2,1H3,(H,17,20)(H,18,19)
InChIKeyAJFUPEODBMKLBX-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.90
Rot. Bonds5

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 71985793) has the molecular formula C13H12ClF2N3O2 and a molecular weight of 315.71 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID71985793
Molecular FormulaC13H12ClF2N3O2
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H12ClF2N3O2/c1-7-10(6-18-19-7)12(20)17-5-8-4-9(14)2-3-11(8)21-13(15)16/h2-4,6,13H,5H2,1H3,(H,17,20)(H,18,19)
InChIKeyAJFUPEODBMKLBX-UHFFFAOYSA-N
XLogP2.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide (CID 71985793) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is AJFUPEODBMKLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O2/c1-7-10(6-18-19-7)12(20)17-5-8-4-9(14)2-3-11(8)21-13(15)16/h2-4,6,13H,5H2,1H3,(H,17,20)(H,18,19).
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 315.71 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71985793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).