1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide

C23H16Cl3F3N8O2 — CID 53492558

IUPAC1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESO=C(NC1CC1)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H16Cl3F3N8O2/c24-11-6-14(21(38)32-12-3-4-12)19(16(26)7-11)33-22(39)17-8-13(10-36-31-9-18(35-36)23(27,28)29)34-37(17)20-15(25)2-1-5-30-20/h1-2,5-9,12H,3-4,10H2,(H,32,38)(H,33,39)
InChIKeyBANBCXHIRPQTLX-UHFFFAOYSA-N
MW599.79 g/mol
LogP5.03
Rot. Bonds7

About 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 53492558) has the molecular formula C23H16Cl3F3N8O2 and a molecular weight of 599.79 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID53492558
Molecular FormulaC23H16Cl3F3N8O2
Molecular Weight599.79 g/mol
Exact Mass598.04
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESO=C(NC1CC1)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H16Cl3F3N8O2/c24-11-6-14(21(38)32-12-3-4-12)19(16(26)7-11)33-22(39)17-8-13(10-36-31-9-18(35-36)23(27,28)29)34-37(17)20-15(25)2-1-5-30-20/h1-2,5-9,12H,3-4,10H2,(H,32,38)(H,33,39)
InChIKeyBANBCXHIRPQTLX-UHFFFAOYSA-N
XLogP5.03
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 53492558) is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is O=C(NC1CC1)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is BANBCXHIRPQTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3F3N8O2/c24-11-6-14(21(38)32-12-3-4-12)19(16(26)7-11)33-22(39)17-8-13(10-36-31-9-18(35-36)23(27,28)29)34-37(17)20-15(25)2-1-5-30-20/h1-2,5-9,12H,3-4,10H2,(H,32,38)(H,33,39).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 599.79 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 53492558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).