1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole

C12H10ClN3S — CID 19576821

IUPAC1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole
SMILESCc1cc(N=C=S)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3S/c1-9-6-12(14-8-17)15-16(9)7-10-2-4-11(13)5-3-10/h2-6H,7H2,1H3
InChIKeyWAKWLKUDEYLHMM-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.63
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole

1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole (PubChem CID 19576821) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole
PubChem CID19576821
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole
SMILESCc1cc(N=C=S)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3S/c1-9-6-12(14-8-17)15-16(9)7-10-2-4-11(13)5-3-10/h2-6H,7H2,1H3
InChIKeyWAKWLKUDEYLHMM-UHFFFAOYSA-N
XLogP3.63
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole;ethane
CID 144748277
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2206874
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-oxopropanamide
CID 19284125
1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole
CID 7017380
1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19393273
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19393299
3,5-ditert-butyl-1-[(4-chlorophenyl)methyl]pyrazole
CID 63404887
1-benzyl-5-methylpyrazole-3-carbonitrile
CID 66958933
4-[(4-chlorophenyl)methyl]-2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,3-oxazole
CID 59504765
2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide
CID 22201809
4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
CID 58259865
2-[(4-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63279074

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole (CID 19576821) is 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole is Cc1cc(N=C=S)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole?
The InChIKey is WAKWLKUDEYLHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c1-9-6-12(14-8-17)15-16(9)7-10-2-4-11(13)5-3-10/h2-6H,7H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole?
1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole has a molecular weight of 263.75 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole is sourced from PubChem (CID 19576821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).