4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide

C20H17ClF3N3O — CID 42686565

IUPAC4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide
SMILESCCCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O/c1-2-3-16-18(25-19(28)13-6-10-15(21)11-7-13)17(27-26-16)12-4-8-14(9-5-12)20(22,23)24/h4-11H,2-3H2,1H3,(H,25,28)(H,26,27)
InChIKeyMDCRXZQZZFFJFT-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.95
Rot. Bonds5

About 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide

4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide (PubChem CID 42686565) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide
PubChem CID42686565
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide
SMILESCCCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O/c1-2-3-16-18(25-19(28)13-6-10-15(21)11-7-13)17(27-26-16)12-4-8-14(9-5-12)20(22,23)24/h4-11H,2-3H2,1H3,(H,25,28)(H,26,27)
InChIKeyMDCRXZQZZFFJFT-UHFFFAOYSA-N
XLogP5.95
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide (CID 42686565) is 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide is CCCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide?
The InChIKey is MDCRXZQZZFFJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-2-3-16-18(25-19(28)13-6-10-15(21)11-7-13)17(27-26-16)12-4-8-14(9-5-12)20(22,23)24/h4-11H,2-3H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide?
4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide has a molecular weight of 407.82 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 42686565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).