N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C14H13N7O4 — CID 19265731

IUPACN-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCOc1cccc(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)c1
InChIInChI=1S/C14H13N7O4/c1-25-11-4-2-3-10(7-11)16-13(22)12-5-6-19(17-12)9-20-8-15-14(18-20)21(23)24/h2-8H,9H2,1H3,(H,16,22)
InChIKeyNINZDUZXANTXJM-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.15
Rot. Bonds6

About N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19265731) has the molecular formula C14H13N7O4 and a molecular weight of 343.30 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19265731
Molecular FormulaC14H13N7O4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC NameN-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCOc1cccc(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)c1
InChIInChI=1S/C14H13N7O4/c1-25-11-4-2-3-10(7-11)16-13(22)12-5-6-19(17-12)9-20-8-15-14(18-20)21(23)24/h2-8H,9H2,1H3,(H,16,22)
InChIKeyNINZDUZXANTXJM-UHFFFAOYSA-N
XLogP1.15
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.15
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

methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265791
N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265825
methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19271569
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271579
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271624
1-[(2,6-dichlorophenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19269901
ethyl 4,5-dimethyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265766
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265769
ethyl 1-methyl-5-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-4-carboxylate
CID 19271571
N-[1-(1-ethylpyrazol-3-yl)ethyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271611
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271566

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19265731) is N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is COc1cccc(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is NINZDUZXANTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O4/c1-25-11-4-2-3-10(7-11)16-13(22)12-5-6-19(17-12)9-20-8-15-14(18-20)21(23)24/h2-8H,9H2,1H3,(H,16,22).
What are the key properties of N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 343.30 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).