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

C14H16ClN9O3 — CID 19278387

IUPACN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(CN(C)C(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)n1
InChIInChI=1S/C14H16ClN9O3/c1-3-21-6-10(15)12(18-21)7-20(2)13(25)11-4-5-22(17-11)9-23-8-16-14(19-23)24(26)27/h4-6,8H,3,7,9H2,1-2H3
InChIKeyHYTWCFLJQGNDMN-UHFFFAOYSA-N
MW393.80 g/mol
LogP1.03
Rot. Bonds7

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

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19278387) has the molecular formula C14H16ClN9O3 and a molecular weight of 393.80 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19278387
Molecular FormulaC14H16ClN9O3
Molecular Weight393.80 g/mol
Exact Mass393.11
IUPAC NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(CN(C)C(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)n1
InChIInChI=1S/C14H16ClN9O3/c1-3-21-6-10(15)12(18-21)7-20(2)13(25)11-4-5-22(17-11)9-23-8-16-14(19-23)24(26)27/h4-6,8H,3,7,9H2,1-2H3
InChIKeyHYTWCFLJQGNDMN-UHFFFAOYSA-N
XLogP1.03
TPSA129.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278866
methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19271569
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265808
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278324
N-[1-(1-ethylpyrazol-3-yl)ethyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271611
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19279060
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
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-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19271612
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278422
4-chloro-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278138

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19278387) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is CCn1cc(Cl)c(CN(C)C(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is HYTWCFLJQGNDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN9O3/c1-3-21-6-10(15)12(18-21)7-20(2)13(25)11-4-5-22(17-11)9-23-8-16-14(19-23)24(26)27/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 393.80 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19278387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).