N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide

C20H16F3N5O — CID 2104017

IUPACN-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESN#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)19(29)26-16-10-5-4-9-15(16)25-18-13-17(14-7-2-1-3-8-14)27-28(18)12-6-11-24/h1-5,7-10,13,25H,6,12H2,(H,26,29)
InChIKeyZUYFYTBCLRZBDF-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.71
Rot. Bonds6

About N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide

N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 2104017) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
PubChem CID2104017
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC NameN-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESN#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)19(29)26-16-10-5-4-9-15(16)25-18-13-17(14-7-2-1-3-8-14)27-28(18)12-6-11-24/h1-5,7-10,13,25H,6,12H2,(H,26,29)
InChIKeyZUYFYTBCLRZBDF-UHFFFAOYSA-N
XLogP4.71
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2810695
Difenamizole
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N-[4-(5-amino-1-phenylpyrazol-3-yl)phenyl]acetamide
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N-(2-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815489
5-(2-Aminoanilino)-1,3-diphenylpyrazole
CID 2416350
1-(2,4-Difluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
CID 2810118
1-[4-(4-Fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenyl-urea
CID 2810694
N-(3-tert-Butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-acetaminophenyl)methylphenyl)urea
CID 44286313
1-(2-Benzyl-5-methylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
CID 48750778
3-(5-acetyl-3-(m-tolylamino)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propanenitrile
CID 121373031
N-(5-Methyl-2-phenyl-2H-pyrazol-3-yl)-2-(3-trifluoromethyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-acetamide
CID 653865
N-(4-{4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzyl}-phenyl)-propionamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide (CID 2104017) is N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide is N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZUYFYTBCLRZBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)19(29)26-16-10-5-4-9-15(16)25-18-13-17(14-7-2-1-3-8-14)27-28(18)12-6-11-24/h1-5,7-10,13,25H,6,12H2,(H,26,29).
What are the key properties of N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 399.38 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 2104017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).