N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide

C18H11ClF6N4O2 — CID 57096913

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide
SMILESCOc1cncc(Cl)c1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H11ClF6N4O2/c1-31-12-8-26-7-11(19)15(12)16(30)27-9-2-4-10(5-3-9)29-14(18(23,24)25)6-13(28-29)17(20,21)22/h2-8H,1H3,(H,27,30)
InChIKeyXSIOCVFLSKLYKG-UHFFFAOYSA-N
MW464.75 g/mol
LogP5.22
Rot. Bonds4

About N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide (PubChem CID 57096913) has the molecular formula C18H11ClF6N4O2 and a molecular weight of 464.75 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide
PubChem CID57096913
Molecular FormulaC18H11ClF6N4O2
Molecular Weight464.75 g/mol
Exact Mass464.05
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide
SMILESCOc1cncc(Cl)c1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H11ClF6N4O2/c1-31-12-8-26-7-11(19)15(12)16(30)27-9-2-4-10(5-3-9)29-14(18(23,24)25)6-13(28-29)17(20,21)22/h2-8H,1H3,(H,27,30)
InChIKeyXSIOCVFLSKLYKG-UHFFFAOYSA-N
XLogP5.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.75
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide (CID 57096913) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide is COc1cncc(Cl)c1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide?
The InChIKey is XSIOCVFLSKLYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6N4O2/c1-31-12-8-26-7-11(19)15(12)16(30)27-9-2-4-10(5-3-9)29-14(18(23,24)25)6-13(28-29)17(20,21)22/h2-8H,1H3,(H,27,30).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide has a molecular weight of 464.75 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-chloro-5-methoxypyridine-4-carboxamide is sourced from PubChem (CID 57096913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).