3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide

C23H14F3N7O — CID 166951467

IUPAC3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide
SMILESN#Cc1cc(C(=O)Nc2c[nH]c3ccc(-c4cnn(-c5ccc(C(F)(F)F)cc5)c4)cc23)[nH]n1
InChIInChI=1S/C23H14F3N7O/c24-23(25,26)15-2-4-17(5-3-15)33-12-14(10-29-33)13-1-6-19-18(7-13)21(11-28-19)30-22(34)20-8-16(9-27)31-32-20/h1-8,10-12,28H,(H,30,34)(H,31,32)
InChIKeyTVQUZQPRRBKMJL-UHFFFAOYSA-N
MW461.41 g/mol
LogP4.89
Rot. Bonds4

About 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide

3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 166951467) has the molecular formula C23H14F3N7O and a molecular weight of 461.41 g/mol. Its IUPAC name is 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID166951467
Molecular FormulaC23H14F3N7O
Molecular Weight461.41 g/mol
Exact Mass461.12
IUPAC Name3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide
SMILESN#Cc1cc(C(=O)Nc2c[nH]c3ccc(-c4cnn(-c5ccc(C(F)(F)F)cc5)c4)cc23)[nH]n1
InChIInChI=1S/C23H14F3N7O/c24-23(25,26)15-2-4-17(5-3-15)33-12-14(10-29-33)13-1-6-19-18(7-13)21(11-28-19)30-22(34)20-8-16(9-27)31-32-20/h1-8,10-12,28H,(H,30,34)(H,31,32)
InChIKeyTVQUZQPRRBKMJL-UHFFFAOYSA-N
XLogP4.89
TPSA115.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide (CID 166951467) is 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide is N#Cc1cc(C(=O)Nc2c[nH]c3ccc(-c4cnn(-c5ccc(C(F)(F)F)cc5)c4)cc23)[nH]n1.
What is the InChIKey of 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is TVQUZQPRRBKMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N7O/c24-23(25,26)15-2-4-17(5-3-15)33-12-14(10-29-33)13-1-6-19-18(7-13)21(11-28-19)30-22(34)20-8-16(9-27)31-32-20/h1-8,10-12,28H,(H,30,34)(H,31,32).
What are the key properties of 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide?
3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 461.41 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166951467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).