N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

C18H15ClN4O3S — CID 27689384

IUPACN'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H15ClN4O3S/c19-16-8-7-15(27-16)14(24)6-9-17(25)22-23-18(26)13-10-12(20-21-13)11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,20,21)(H,22,25)(H,23,26)
InChIKeyDDCOLNVANNZGFC-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.22
Rot. Bonds6

About N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 27689384) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID27689384
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC NameN'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H15ClN4O3S/c19-16-8-7-15(27-16)14(24)6-9-17(25)22-23-18(26)13-10-12(20-21-13)11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,20,21)(H,22,25)(H,23,26)
InChIKeyDDCOLNVANNZGFC-UHFFFAOYSA-N
XLogP3.22
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
N'-(3-methylsulfanylpropanoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 18164415
3-phenyl-N'-[3-(pyrimidin-2-ylamino)propanoyl]-1H-pyrazole-5-carbohydrazide
CID 55791873
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27689131
2-(1-adamantyl)-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]acetamide
CID 27689352
N'-[2-(2-fluorophenoxy)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 24502827
4-bromo-N-[2-oxo-2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]ethyl]benzamide
CID 35945015
N'-(2,5-dimethylthiophene-3-carbonyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 17486234
N'-(2-hydroxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27698464
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 8889318
N'-(2-naphthalen-2-yloxyacetyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 40591056
N'-[3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 55494267

Frequently Asked Questions

What is the IUPAC name of N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 27689384) is N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is O=C(CCC(=O)c1ccc(Cl)s1)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is DDCOLNVANNZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c19-16-8-7-15(27-16)14(24)6-9-17(25)22-23-18(26)13-10-12(20-21-13)11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,20,21)(H,22,25)(H,23,26).
What are the key properties of N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide has a molecular weight of 402.86 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 27689384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).