4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole

C12H10ClN3O — CID 169355263

IUPAC4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccccc2N=C=O)c(C)c1Cl
InChIInChI=1S/C12H10ClN3O/c1-8-12(13)9(2)16(15-8)11-6-4-3-5-10(11)14-7-17/h3-6H,1-2H3
InChIKeyLTCQZJWPEIFMQK-UHFFFAOYSA-N
MW247.69 g/mol
LogP3.11
Rot. Bonds2

About 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole

4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole (PubChem CID 169355263) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole
PubChem CID169355263
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccccc2N=C=O)c(C)c1Cl
InChIInChI=1S/C12H10ClN3O/c1-8-12(13)9(2)16(15-8)11-6-4-3-5-10(11)14-7-17/h3-6H,1-2H3
InChIKeyLTCQZJWPEIFMQK-UHFFFAOYSA-N
XLogP3.11
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
CID 19627381
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
CID 63816940
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169372823
4-chloro-1-(5-chloro-2-methylphenyl)-3,5-dimethylpyrazole
CID 82088582
5-chloro-2-(4-chloro-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 114844627
1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-N-ethylpropan-1-amine
CID 115995440
4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
CID 114846877
2-amino-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide
CID 107116911
1-(2-ethylphenyl)-5-(2-isocyanatophenoxy)-3-methylpyrazole
CID 59830852
3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)pyridine
CID 104778675
N-[[2-chloro-6-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 62131046
3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 82798420

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole (CID 169355263) is 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole is Cc1nn(-c2ccccc2N=C=O)c(C)c1Cl.
What is the InChIKey of 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole?
The InChIKey is LTCQZJWPEIFMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-8-12(13)9(2)16(15-8)11-6-4-3-5-10(11)14-7-17/h3-6H,1-2H3.
What are the key properties of 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole?
4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole has a molecular weight of 247.69 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-isocyanatophenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 169355263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).