1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H15ClF3N7O — CID 30085066

IUPAC1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C21H15ClF3N7O/c22-13-4-2-6-16(10-13)31-18(21(23,24)25)17(11-26-31)20(33)27-14-5-1-3-12(9-14)19-28-29-30-32(19)15-7-8-15/h1-6,9-11,15H,7-8H2,(H,27,33)
InChIKeyXWSZPRRUUKMJAW-UHFFFAOYSA-N
MW473.85 g/mol
LogP4.79
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 30085066) has the molecular formula C21H15ClF3N7O and a molecular weight of 473.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID30085066
Molecular FormulaC21H15ClF3N7O
Molecular Weight473.85 g/mol
Exact Mass473.10
IUPAC Name1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C21H15ClF3N7O/c22-13-4-2-6-16(10-13)31-18(21(23,24)25)17(11-26-31)20(33)27-14-5-1-3-12(9-14)19-28-29-30-32(19)15-7-8-15/h1-6,9-11,15H,7-8H2,(H,27,33)
InChIKeyXWSZPRRUUKMJAW-UHFFFAOYSA-N
XLogP4.79
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.85
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 30085066) is 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XWSZPRRUUKMJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N7O/c22-13-4-2-6-16(10-13)31-18(21(23,24)25)17(11-26-31)20(33)27-14-5-1-3-12(9-14)19-28-29-30-32(19)15-7-8-15/h1-6,9-11,15H,7-8H2,(H,27,33).
What are the key properties of 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 473.85 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 30085066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).