2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide

C24H19ClF3N9O — CID 118392871

IUPAC2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(Cc4nnnn4C)nn3-c3ccccc3)c(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19ClF3N9O/c1-35-9-8-20(32-35)16-12-17(19(25)13-18(16)24(26,27)28)23(38)29-21-10-14(11-22-30-33-34-36(22)2)31-37(21)15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3,(H,29,38)
InChIKeyRMSZUVDFSNCVNU-UHFFFAOYSA-N
MW541.93 g/mol
LogP4.31
Rot. Bonds6

About 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide

2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118392871) has the molecular formula C24H19ClF3N9O and a molecular weight of 541.93 g/mol. Its IUPAC name is 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118392871
Molecular FormulaC24H19ClF3N9O
Molecular Weight541.93 g/mol
Exact Mass541.14
IUPAC Name2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(Cc4nnnn4C)nn3-c3ccccc3)c(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19ClF3N9O/c1-35-9-8-20(32-35)16-12-17(19(25)13-18(16)24(26,27)28)23(38)29-21-10-14(11-22-30-33-34-36(22)2)31-37(21)15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3,(H,29,38)
InChIKeyRMSZUVDFSNCVNU-UHFFFAOYSA-N
XLogP4.31
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.93
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide (CID 118392871) is 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc(Cc4nnnn4C)nn3-c3ccccc3)c(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is RMSZUVDFSNCVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N9O/c1-35-9-8-20(32-35)16-12-17(19(25)13-18(16)24(26,27)28)23(38)29-21-10-14(11-22-30-33-34-36(22)2)31-37(21)15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3,(H,29,38).
What are the key properties of 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide?
2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 541.93 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-methylpyrazol-3-yl)-N-[3-[(1-methyltetrazol-5-yl)methyl]-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).