N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

C19H17ClN4O2S — CID 27689068

IUPACN'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CSCc1cccc(Cl)c1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17ClN4O2S/c20-15-8-4-5-13(9-15)11-27-12-18(25)23-24-19(26)17-10-16(21-22-17)14-6-2-1-3-7-14/h1-10H,11-12H2,(H,21,22)(H,23,25)(H,24,26)
InChIKeyMPKVKUJDKSUPAM-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.42
Rot. Bonds6

About N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 27689068) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID27689068
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CSCc1cccc(Cl)c1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17ClN4O2S/c20-15-8-4-5-13(9-15)11-27-12-18(25)23-24-19(26)17-10-16(21-22-17)14-6-2-1-3-7-14/h1-10H,11-12H2,(H,21,22)(H,23,25)(H,24,26)
InChIKeyMPKVKUJDKSUPAM-UHFFFAOYSA-N
XLogP3.42
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 9475924
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-2-(2-fluorophenoxy)acetohydrazide
CID 9471896
N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-2-(2-ethoxyphenoxy)acetohydrazide
CID 31307704
N'-(2-chlorobenzoyl)-3-(3-chlorophenyl)-1H-pyrazole-5-carbohydrazide
CID 55624453
N'-(1-benzylpyrrole-2-carbonyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 55560641
3-phenyl-N'-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrazole-5-carbohydrazide
CID 7907311
N'-(3-methylsulfanylpropanoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 18164415
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 7907286
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 8889318
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
N'-(2-naphthalen-2-yloxyacetyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 40591056

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 27689068) is N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is O=C(CSCc1cccc(Cl)c1)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is MPKVKUJDKSUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c20-15-8-4-5-13(9-15)11-27-12-18(25)23-24-19(26)17-10-16(21-22-17)14-6-2-1-3-7-14/h1-10H,11-12H2,(H,21,22)(H,23,25)(H,24,26).
What are the key properties of N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide has a molecular weight of 400.89 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 27689068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).