N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide

C18H10F5N7O — CID 4867083

IUPACN-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(Cn2nnc(-c3ccccc3)n2)n1
InChIInChI=1S/C18H10F5N7O/c19-11-12(20)14(22)16(15(23)13(11)21)24-18(31)10-6-7-29(26-10)8-30-27-17(25-28-30)9-4-2-1-3-5-9/h1-7H,8H2,(H,24,31)
InChIKeyJRSPQTSJDIXBGU-UHFFFAOYSA-N
MW435.32 g/mol
LogP2.99
Rot. Bonds5

About N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide

N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide (PubChem CID 4867083) has the molecular formula C18H10F5N7O and a molecular weight of 435.32 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
PubChem CID4867083
Molecular FormulaC18H10F5N7O
Molecular Weight435.32 g/mol
Exact Mass435.09
IUPAC NameN-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(Cn2nnc(-c3ccccc3)n2)n1
InChIInChI=1S/C18H10F5N7O/c19-11-12(20)14(22)16(15(23)13(11)21)24-18(31)10-6-7-29(26-10)8-30-27-17(25-28-30)9-4-2-1-3-5-9/h1-7H,8H2,(H,24,31)
InChIKeyJRSPQTSJDIXBGU-UHFFFAOYSA-N
XLogP2.99
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 4867261
1-[(5-phenyltetrazol-2-yl)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19268917
N-(1-methylpyrazol-3-yl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269125
N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268913
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268923
N-(1-adamantyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268926
N-(1-methylpiperidin-4-yl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269078
N-[2-(difluoromethoxy)-4-methylphenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269050
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269117
1-methyl-4-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-N-propylpyrazole-5-carboxamide
CID 4775206
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268919
1-[(5-phenyltetrazol-2-yl)methyl]-N-(3-propan-2-yloxypropyl)pyrazole-3-carboxamide
CID 19269179

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide (CID 4867083) is N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(Cn2nnc(-c3ccccc3)n2)n1.
What is the InChIKey of N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is JRSPQTSJDIXBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5N7O/c19-11-12(20)14(22)16(15(23)13(11)21)24-18(31)10-6-7-29(26-10)8-30-27-17(25-28-30)9-4-2-1-3-5-9/h1-7H,8H2,(H,24,31).
What are the key properties of N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 435.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4867083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).