1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide

C20H15ClF5N3O2 — CID 10742605

IUPAC1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1
InChIInChI=1S/C20H15ClF5N3O2/c21-15-7-6-14(8-13(15)10-31-11-19(22,23)20(24,25)26)29-17(9-16(28-29)18(27)30)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,27,30)
InChIKeyDGOIIKLWSGECIW-UHFFFAOYSA-N
MW459.80 g/mol
LogP5.01
Rot. Bonds7

About 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide

1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide (PubChem CID 10742605) has the molecular formula C20H15ClF5N3O2 and a molecular weight of 459.80 g/mol. Its IUPAC name is 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide
PubChem CID10742605
Molecular FormulaC20H15ClF5N3O2
Molecular Weight459.80 g/mol
Exact Mass459.08
IUPAC Name1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1
InChIInChI=1S/C20H15ClF5N3O2/c21-15-7-6-14(8-13(15)10-31-11-19(22,23)20(24,25)26)29-17(9-16(28-29)18(27)30)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,27,30)
InChIKeyDGOIIKLWSGECIW-UHFFFAOYSA-N
XLogP5.01
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxylate
CID 10576504
1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 90465420
5-(4-carboxyphenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735617
1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide
CID 53326496
5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735619
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
1-(4-chlorophenyl)-N-methyl-5-phenylpyrazole-3-carboxamide
CID 164610011
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
2-[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]acetic acid
CID 54484375
1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxamide
CID 10830058
ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 58345406
1,5-bis(4-chlorophenyl)pyrazole-3-carboxylic acid
CID 1477238

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide (CID 10742605) is 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide is NC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide?
The InChIKey is DGOIIKLWSGECIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF5N3O2/c21-15-7-6-14(8-13(15)10-31-11-19(22,23)20(24,25)26)29-17(9-16(28-29)18(27)30)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,27,30).
What are the key properties of 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide?
1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide has a molecular weight of 459.80 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 10742605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).