N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C22H14Cl2F7N9O2 — CID 46245112

IUPACN-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H14Cl2F7N9O2/c1-9-5-10(23)6-12(16(32)41)15(9)34-18(42)14-7-11(36-40(14)17-13(24)3-2-4-33-17)8-39-37-19(35-38-39)20(25,26)21(27,28)22(29,30)31/h2-7H,8H2,1H3,(H2,32,41)(H,34,42)
InChIKeySKJCRYINRCBFJC-UHFFFAOYSA-N
MW640.31 g/mol
LogP4.56
Rot. Bonds8

About N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 46245112) has the molecular formula C22H14Cl2F7N9O2 and a molecular weight of 640.31 g/mol. Its IUPAC name is N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID46245112
Molecular FormulaC22H14Cl2F7N9O2
Molecular Weight640.31 g/mol
Exact Mass639.05
IUPAC NameN-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H14Cl2F7N9O2/c1-9-5-10(23)6-12(16(32)41)15(9)34-18(42)14-7-11(36-40(14)17-13(24)3-2-4-33-17)8-39-37-19(35-38-39)20(25,26)21(27,28)22(29,30)31/h2-7H,8H2,1H3,(H2,32,41)(H,34,42)
InChIKeySKJCRYINRCBFJC-UHFFFAOYSA-N
XLogP4.56
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.31
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 46245112) is N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is SKJCRYINRCBFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F7N9O2/c1-9-5-10(23)6-12(16(32)41)15(9)34-18(42)14-7-11(36-40(14)17-13(24)3-2-4-33-17)8-39-37-19(35-38-39)20(25,26)21(27,28)22(29,30)31/h2-7H,8H2,1H3,(H2,32,41)(H,34,42).
What are the key properties of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 640.31 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 46245112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).