N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide

C14H10ClN5O4S — CID 3136982

IUPACN'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2sc3ccccc3c2Cl)n1
InChIInChI=1S/C14H10ClN5O4S/c1-19-6-8(20(23)24)11(18-19)13(21)16-17-14(22)12-10(15)7-4-2-3-5-9(7)25-12/h2-6H,1H3,(H,16,21)(H,17,22)
InChIKeyHUEBWUGCIKNOIN-UHFFFAOYSA-N
MW379.79 g/mol
LogP2.27
Rot. Bonds3

About N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide

N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide (PubChem CID 3136982) has the molecular formula C14H10ClN5O4S and a molecular weight of 379.79 g/mol. Its IUPAC name is N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide
PubChem CID3136982
Molecular FormulaC14H10ClN5O4S
Molecular Weight379.79 g/mol
Exact Mass379.01
IUPAC NameN'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2sc3ccccc3c2Cl)n1
InChIInChI=1S/C14H10ClN5O4S/c1-19-6-8(20(23)24)11(18-19)13(21)16-17-14(22)12-10(15)7-4-2-3-5-9(7)25-12/h2-6H,1H3,(H,16,21)(H,17,22)
InChIKeyHUEBWUGCIKNOIN-UHFFFAOYSA-N
XLogP2.27
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 52.27
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

N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 18227296
3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3510207
3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607020
N-(3-chloro-2-methylphenyl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263836
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 19330972
3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
3-chloro-N-(1-methyltetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 925650
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea
CID 11189914
3-chloro-N'-(2-naphthalen-1-ylacetyl)-1-benzothiophene-2-carbohydrazide
CID 3396225
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide?
The IUPAC name of N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide (CID 3136982) is N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide.
What is the SMILES notation for N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide?
The canonical SMILES for N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide is Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2sc3ccccc3c2Cl)n1.
What is the InChIKey of N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide?
The InChIKey is HUEBWUGCIKNOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O4S/c1-19-6-8(20(23)24)11(18-19)13(21)16-17-14(22)12-10(15)7-4-2-3-5-9(7)25-12/h2-6H,1H3,(H,16,21)(H,17,22).
What are the key properties of N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide?
N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide has a molecular weight of 379.79 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide is sourced from PubChem (CID 3136982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).