4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H14ClF6N5O — CID 87295556

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)NC(=O)c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C19H14ClF6N5O/c1-9(2)29-16(32)14-13(10-6-11(18(21,22)23)8-12(20)7-10)15(19(24,25)26)30-31(14)17-27-4-3-5-28-17/h3-9H,1-2H3,(H,29,32)
InChIKeyWEALRKXBGIEIOU-UHFFFAOYSA-N
MW477.80 g/mol
LogP5.16
Rot. Bonds4

About 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 87295556) has the molecular formula C19H14ClF6N5O and a molecular weight of 477.80 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID87295556
Molecular FormulaC19H14ClF6N5O
Molecular Weight477.80 g/mol
Exact Mass477.08
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)NC(=O)c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C19H14ClF6N5O/c1-9(2)29-16(32)14-13(10-6-11(18(21,22)23)8-12(20)7-10)15(19(24,25)26)30-31(14)17-27-4-3-5-28-17/h3-9H,1-2H3,(H,29,32)
InChIKeyWEALRKXBGIEIOU-UHFFFAOYSA-N
XLogP5.16
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.80
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 87295556) is 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)NC(=O)c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ncccn1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WEALRKXBGIEIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF6N5O/c1-9(2)29-16(32)14-13(10-6-11(18(21,22)23)8-12(20)7-10)15(19(24,25)26)30-31(14)17-27-4-3-5-28-17/h3-9H,1-2H3,(H,29,32).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 477.80 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 87295556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).