1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine

C12H12ClF2N3 — CID 171392314

IUPAC1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)c(-c2cnn(C(F)F)c2)c1
InChIInChI=1S/C12H12ClF2N3/c1-16-5-8-2-3-11(13)10(4-8)9-6-17-18(7-9)12(14)15/h2-4,6-7,12,16H,5H2,1H3
InChIKeyHIRJPNBZKPKBKM-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.32
Rot. Bonds4

About 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine

1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine (PubChem CID 171392314) has the molecular formula C12H12ClF2N3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine
PubChem CID171392314
Molecular FormulaC12H12ClF2N3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)c(-c2cnn(C(F)F)c2)c1
InChIInChI=1S/C12H12ClF2N3/c1-16-5-8-2-3-11(13)10(4-8)9-6-17-18(7-9)12(14)15/h2-4,6-7,12,16H,5H2,1H3
InChIKeyHIRJPNBZKPKBKM-UHFFFAOYSA-N
XLogP3.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine (CID 171392314) is 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine is CNCc1ccc(Cl)c(-c2cnn(C(F)F)c2)c1.
What is the InChIKey of 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine?
The InChIKey is HIRJPNBZKPKBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3/c1-16-5-8-2-3-11(13)10(4-8)9-6-17-18(7-9)12(14)15/h2-4,6-7,12,16H,5H2,1H3.
What are the key properties of 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine?
1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine has a molecular weight of 271.70 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 171392314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).