1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H18ClF3N4O2 — CID 44755743

IUPAC1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O2/c18-12-1-3-13(4-2-12)25-15(17(19,20)21)14(11-23-25)16(26)22-5-6-24-7-9-27-10-8-24/h1-4,11H,5-10H2,(H,22,26)
InChIKeyCJTXTWKESDAPHV-UHFFFAOYSA-N
MW402.80 g/mol
LogP2.61
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 44755743) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID44755743
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC Name1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O2/c18-12-1-3-13(4-2-12)25-15(17(19,20)21)14(11-23-25)16(26)22-5-6-24-7-9-27-10-8-24/h1-4,11H,5-10H2,(H,22,26)
InChIKeyCJTXTWKESDAPHV-UHFFFAOYSA-N
XLogP2.61
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 44755743) is 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCN1CCOCC1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CJTXTWKESDAPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c18-12-1-3-13(4-2-12)25-15(17(19,20)21)14(11-23-25)16(26)22-5-6-24-7-9-27-10-8-24/h1-4,11H,5-10H2,(H,22,26).
What are the key properties of 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 402.80 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 44755743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).