5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole

C10H6ClN3O — CID 169353494

IUPAC5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole
SMILESO=C=Nc1cc(Cl)ccc1-c1ccn[nH]1
InChIInChI=1S/C10H6ClN3O/c11-7-1-2-8(9-3-4-13-14-9)10(5-7)12-6-15/h1-5H,(H,13,14)
InChIKeyYBOODQVVHHRWPX-UHFFFAOYSA-N
MW219.63 g/mol
LogP2.70
Rot. Bonds2

About 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole

5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole (PubChem CID 169353494) has the molecular formula C10H6ClN3O and a molecular weight of 219.63 g/mol. Its IUPAC name is 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole
PubChem CID169353494
Molecular FormulaC10H6ClN3O
Molecular Weight219.63 g/mol
Exact Mass219.02
IUPAC Name5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole
SMILESO=C=Nc1cc(Cl)ccc1-c1ccn[nH]1
InChIInChI=1S/C10H6ClN3O/c11-7-1-2-8(9-3-4-13-14-9)10(5-7)12-6-15/h1-5H,(H,13,14)
InChIKeyYBOODQVVHHRWPX-UHFFFAOYSA-N
XLogP2.70
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one
CID 21465611
5-(2,4,5-trichlorophenyl)-1H-pyrazole
CID 155970267
5-(4-chlorophenyl)-1H-pyrazole
CID 714291
5-chloro-2-isocyanato-N-methylaniline
CID 169354877
5-(2,3-dichloro-4-methylphenyl)-1H-pyrazole
CID 150121875
(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone
CID 169352086
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(1H-pyrazol-5-yl)aniline
CID 168583433
3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene
CID 154311848
2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol
CID 163852513
1-bromo-2,5-dichloro-3-isocyanatobenzene
CID 169354684
2,6-difluoro-3-(1H-pyrazol-5-yl)benzamide
CID 66774318
7-chloro-2-(1H-pyrazol-5-yl)quinoxaline
CID 29023998

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole?
The IUPAC name of 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole (CID 169353494) is 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole?
The canonical SMILES for 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole is O=C=Nc1cc(Cl)ccc1-c1ccn[nH]1.
What is the InChIKey of 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole?
The InChIKey is YBOODQVVHHRWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O/c11-7-1-2-8(9-3-4-13-14-9)10(5-7)12-6-15/h1-5H,(H,13,14).
What are the key properties of 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole?
5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole has a molecular weight of 219.63 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole is sourced from PubChem (CID 169353494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).