4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide

C14H12ClN7O5 — CID 135803724

IUPAC4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Cl)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C14H12ClN7O5/c1-21-6-8(10(20-21)13(23)16-5-7-3-2-4-27-7)17-14(24)11-9(15)12(19-18-11)22(25)26/h2-4,6H,5H2,1H3,(H,16,23)(H,17,24)(H,18,19)
InChIKeyZWGTYNWQBWXSDU-UHFFFAOYSA-N
MW393.75 g/mol
LogP1.48
Rot. Bonds6

About 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide

4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide (PubChem CID 135803724) has the molecular formula C14H12ClN7O5 and a molecular weight of 393.75 g/mol. Its IUPAC name is 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
PubChem CID135803724
Molecular FormulaC14H12ClN7O5
Molecular Weight393.75 g/mol
Exact Mass393.06
IUPAC Name4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Cl)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C14H12ClN7O5/c1-21-6-8(10(20-21)13(23)16-5-7-3-2-4-27-7)17-14(24)11-9(15)12(19-18-11)22(25)26/h2-4,6H,5H2,1H3,(H,16,23)(H,17,24)(H,18,19)
InChIKeyZWGTYNWQBWXSDU-UHFFFAOYSA-N
XLogP1.48
TPSA160.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
CID 19264021
4-chloro-N-[3-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477079
4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19265001
N-(furan-2-ylmethyl)-1-methyl-4-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
CID 19509229
N-(furan-2-ylmethyl)-1-methyl-4-[(1-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxamide
CID 19474684
N-(furan-2-ylmethyl)-4-[[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-1-methylpyrazole-3-carboxamide
CID 19509839
4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400558
1-ethyl-N-[3-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 19472218
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400409
1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide
CID 19511102
4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803693
4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400530

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide (CID 135803724) is 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide is Cn1cc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Cl)c(C(=O)NCc2ccco2)n1.
What is the InChIKey of 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is ZWGTYNWQBWXSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN7O5/c1-21-6-8(10(20-21)13(23)16-5-7-3-2-4-27-7)17-14(24)11-9(15)12(19-18-11)22(25)26/h2-4,6H,5H2,1H3,(H,16,23)(H,17,24)(H,18,19).
What are the key properties of 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?
4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 393.75 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 135803724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).