4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide

C16H15ClN6O4 — CID 135803742

IUPAC4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCc1ccc(OCn2cc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Cl)cn2)cc1
InChIInChI=1S/C16H15ClN6O4/c1-2-10-3-5-12(6-4-10)27-9-22-8-11(7-18-22)19-16(24)14-13(17)15(21-20-14)23(25)26/h3-8H,2,9H2,1H3,(H,19,24)(H,20,21)
InChIKeyBUWSLSWRXOCDDY-UHFFFAOYSA-N
MW390.79 g/mol
LogP3.02
Rot. Bonds7

About 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide

4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803742) has the molecular formula C16H15ClN6O4 and a molecular weight of 390.79 g/mol. Its IUPAC name is 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803742
Molecular FormulaC16H15ClN6O4
Molecular Weight390.79 g/mol
Exact Mass390.08
IUPAC Name4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCc1ccc(OCn2cc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Cl)cn2)cc1
InChIInChI=1S/C16H15ClN6O4/c1-2-10-3-5-12(6-4-10)27-9-22-8-11(7-18-22)19-16(24)14-13(17)15(21-20-14)23(25)26/h3-8H,2,9H2,1H3,(H,19,24)(H,20,21)
InChIKeyBUWSLSWRXOCDDY-UHFFFAOYSA-N
XLogP3.02
TPSA127.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 135523664
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19511435
4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135454659
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 19262899
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19406514
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262102
4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide
CID 135521934
2-ethyl-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19475482
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19406430
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19406511
2-(4-chloropyrazol-1-yl)-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]propanamide
CID 19538631
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474128

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803742) is 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide is CCc1ccc(OCn2cc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Cl)cn2)cc1.
What is the InChIKey of 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is BUWSLSWRXOCDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O4/c1-2-10-3-5-12(6-4-10)27-9-22-8-11(7-18-22)19-16(24)14-13(17)15(21-20-14)23(25)26/h3-8H,2,9H2,1H3,(H,19,24)(H,20,21).
What are the key properties of 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 390.79 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).