4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole

C12H11N3OS — CID 19619379

IUPAC4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole
SMILESCOc1cccc(Cn2cc(N=C=S)cn2)c1
InChIInChI=1S/C12H11N3OS/c1-16-12-4-2-3-10(5-12)7-15-8-11(6-14-15)13-9-17/h2-6,8H,7H2,1H3
InChIKeyPBCRWLYNLHPRKU-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.67
Rot. Bonds4

About 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole

4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole (PubChem CID 19619379) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole
PubChem CID19619379
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole
SMILESCOc1cccc(Cn2cc(N=C=S)cn2)c1
InChIInChI=1S/C12H11N3OS/c1-16-12-4-2-3-10(5-12)7-15-8-11(6-14-15)13-9-17/h2-6,8H,7H2,1H3
InChIKeyPBCRWLYNLHPRKU-UHFFFAOYSA-N
XLogP2.67
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxyphenyl)methyl]pyrazol-4-amine;hydrochloride
CID 44630925
1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole
CID 7017383
4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]aniline
CID 63328526
2-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 35521443
3-[(4-methoxypyrazol-1-yl)methyl]aniline
CID 138319963
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343839
2-methoxy-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410106
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pentanamide
CID 35521519
3-methoxy-1-[(3-methoxyphenyl)methyl]pyrazole
CID 174759475
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343827

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole (CID 19619379) is 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole is COc1cccc(Cn2cc(N=C=S)cn2)c1.
What is the InChIKey of 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole?
The InChIKey is PBCRWLYNLHPRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-16-12-4-2-3-10(5-12)7-15-8-11(6-14-15)13-9-17/h2-6,8H,7H2,1H3.
What are the key properties of 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole?
4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole has a molecular weight of 245.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 19619379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).