4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

C27H21ClF8N8O — CID 159415640

IUPAC4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCn1cc(Cl)c(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(F)c2)n1.Cn1nc(C(F)(F)F)cc1-c1ccc(N)cc1F
InChIInChI=1S/C16H12ClF4N5O.C11H9F4N3/c1-25-7-10(17)14(24-25)15(27)22-8-3-4-9(11(18)5-8)12-6-13(16(19,20)21)23-26(12)2;1-18-9(5-10(17-18)11(13,14)15)7-3-2-6(16)4-8(7)12/h3-7H,1-2H3,(H,22,27);2-5H,16H2,1H3
InChIKeyLPCYHCGWFSFALH-UHFFFAOYSA-N
MW660.96 g/mol
LogP6.71
Rot. Bonds4

About 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (PubChem CID 159415640) has the molecular formula C27H21ClF8N8O and a molecular weight of 660.96 g/mol. Its IUPAC name is 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
PubChem CID159415640
Molecular FormulaC27H21ClF8N8O
Molecular Weight660.96 g/mol
Exact Mass660.14
IUPAC Name4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCn1cc(Cl)c(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(F)c2)n1.Cn1nc(C(F)(F)F)cc1-c1ccc(N)cc1F
InChIInChI=1S/C16H12ClF4N5O.C11H9F4N3/c1-25-7-10(17)14(24-25)15(27)22-8-3-4-9(11(18)5-8)12-6-13(16(19,20)21)23-26(12)2;1-18-9(5-10(17-18)11(13,14)15)7-3-2-6(16)4-8(7)12/h3-7H,1-2H3,(H,22,27);2-5H,16H2,1H3
InChIKeyLPCYHCGWFSFALH-UHFFFAOYSA-N
XLogP6.71
TPSA108.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.96
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-ethyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 1511737
4-chloro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 1223574
4-chloro-1-methyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 3421069
4-chloro-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-ethyl-1H-pyrazole-3-carboxamide
CID 4058397
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-ethyl-1H-pyrazole-3-carboxamide
CID 4577554
4-chloro-2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 843823
4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-3-pyrazolecarboxamide
CID 844747
N-benzyl-4-chloro-1-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 1484432
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 4394883
4-chloro-N-[1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 998691
4-chloro-N-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 1223572
4-chloro-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 1223576

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The IUPAC name of 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (CID 159415640) is 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The canonical SMILES for 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is Cn1cc(Cl)c(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(F)c2)n1.Cn1nc(C(F)(F)F)cc1-c1ccc(N)cc1F.
What is the InChIKey of 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The InChIKey is LPCYHCGWFSFALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N5O.C11H9F4N3/c1-25-7-10(17)14(24-25)15(27)22-8-3-4-9(11(18)5-8)12-6-13(16(19,20)21)23-26(12)2;1-18-9(5-10(17-18)11(13,14)15)7-3-2-6(16)4-8(7)12/h3-7H,1-2H3,(H,22,27);2-5H,16H2,1H3.
What are the key properties of 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline has a molecular weight of 660.96 g/mol, XLogP of 6.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrazole-3-carboxamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is sourced from PubChem (CID 159415640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).