1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H14ClF3N6O — CID 162584761

IUPAC1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCCNc1ncccn1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C17H14ClF3N6O/c18-11-4-1-2-5-12(11)27-13(10-14(26-27)17(19,20)21)15(28)22-8-9-25-16-23-6-3-7-24-16/h1-7,10H,8-9H2,(H,22,28)(H,23,24,25)
InChIKeyRRCIZAFDVGGUJH-UHFFFAOYSA-N
MW410.79 g/mol
LogP3.18
Rot. Bonds6

About 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 162584761) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID162584761
Molecular FormulaC17H14ClF3N6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCCNc1ncccn1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C17H14ClF3N6O/c18-11-4-1-2-5-12(11)27-13(10-14(26-27)17(19,20)21)15(28)22-8-9-25-16-23-6-3-7-24-16/h1-7,10H,8-9H2,(H,22,28)(H,23,24,25)
InChIKeyRRCIZAFDVGGUJH-UHFFFAOYSA-N
XLogP3.18
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 57458230
1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 71094273
1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 71094322
1-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 67338684
N-(4-bromophenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240027
1-(2-chlorophenyl)-N-(2-phenoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458628
ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
1-(2-chlorophenyl)-N-(1-naphthalen-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 76546077
1-(2-chlorophenyl)-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458231
benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
CID 59240254
N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458229
N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 66854239

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 162584761) is 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(NCCNc1ncccn1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RRCIZAFDVGGUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c18-11-4-1-2-5-12(11)27-13(10-14(26-27)17(19,20)21)15(28)22-8-9-25-16-23-6-3-7-24-16/h1-7,10H,8-9H2,(H,22,28)(H,23,24,25).
What are the key properties of 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 410.79 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 162584761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).