N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide

C14H14ClN5O4 — CID 3739800

IUPACN'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN5O4/c1-3-19-12(11(20(23)24)8(2)18-19)14(22)17-16-13(21)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,21)(H,17,22)
InChIKeyAKUCVYTVVSADSE-UHFFFAOYSA-N
MW351.75 g/mol
LogP1.85
Rot. Bonds4

About N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide

N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide (PubChem CID 3739800) has the molecular formula C14H14ClN5O4 and a molecular weight of 351.75 g/mol. Its IUPAC name is N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide
PubChem CID3739800
Molecular FormulaC14H14ClN5O4
Molecular Weight351.75 g/mol
Exact Mass351.07
IUPAC NameN'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN5O4/c1-3-19-12(11(20(23)24)8(2)18-19)14(22)17-16-13(21)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,21)(H,17,22)
InChIKeyAKUCVYTVVSADSE-UHFFFAOYSA-N
XLogP1.85
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

T0511-3166
CID 2341607
N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitrobenzamide
CID 1244053
1-(3-Chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 2103541
N'5-(2-chlorobenzoyl)-1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carbohydrazide
CID 3635249
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]benzamide
CID 8487405
N-[(E)-benzylideneamino]-2,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 6874565
3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
CID 90682253
5-(4-Chloro-2-nitro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 136044160
1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide
CID 3136984
N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitro-1H-pyrazole-3-carbohydrazide
CID 4033407
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 841977
1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-5-carbohydrazide
CID 44436846

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide?
The IUPAC name of N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide (CID 3739800) is N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide.
What is the SMILES notation for N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide?
The canonical SMILES for N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide is CCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide?
The InChIKey is AKUCVYTVVSADSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4/c1-3-19-12(11(20(23)24)8(2)18-19)14(22)17-16-13(21)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,21)(H,17,22).
What are the key properties of N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide?
N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide has a molecular weight of 351.75 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carbohydrazide is sourced from PubChem (CID 3739800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).