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

C18H14N8O3 — CID 19268913

IUPACN-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(Cn2nnc(-c3ccccc3)n2)n1
InChIInChI=1S/C18H14N8O3/c27-18(19-14-6-8-15(9-7-14)26(28)29)16-10-11-24(21-16)12-25-22-17(20-23-25)13-4-2-1-3-5-13/h1-11H,12H2,(H,19,27)
InChIKeyIJBXMBTYSGNMCO-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.20
Rot. Bonds6

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

N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19268913) has the molecular formula C18H14N8O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
PubChem CID19268913
Molecular FormulaC18H14N8O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC NameN-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(Cn2nnc(-c3ccccc3)n2)n1
InChIInChI=1S/C18H14N8O3/c27-18(19-14-6-8-15(9-7-14)26(28)29)16-10-11-24(21-16)12-25-22-17(20-23-25)13-4-2-1-3-5-13/h1-11H,12H2,(H,19,27)
InChIKeyIJBXMBTYSGNMCO-UHFFFAOYSA-N
XLogP2.20
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 4867261
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269036
N-(2,3,4,5,6-pentafluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 4867083
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268919
N-(1-methylpyrazol-3-yl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269125
1-[(5-phenyltetrazol-2-yl)methyl]-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19268917
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
N-(1-methylpiperidin-4-yl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269078
N-(1-adamantyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268926
1-[(5-phenyltetrazol-2-yl)methyl]-N-(3-propan-2-yloxypropyl)pyrazole-3-carboxamide
CID 19269179
N-[2-(difluoromethoxy)-4-methylphenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269050
N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide
CID 164627198

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide (CID 19268913) is N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(Cn2nnc(-c3ccccc3)n2)n1.
What is the InChIKey of N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is IJBXMBTYSGNMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O3/c27-18(19-14-6-8-15(9-7-14)26(28)29)16-10-11-24(21-16)12-25-22-17(20-23-25)13-4-2-1-3-5-13/h1-11H,12H2,(H,19,27).
What are the key properties of N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 390.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19268913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).