5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole

C14H13N3O — CID 176586305

IUPAC5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole
SMILES[C-]#[N+]c1c(OC2CC2)cccc1-c1ccnn1C
InChIInChI=1S/C14H13N3O/c1-15-14-11(12-8-9-16-17(12)2)4-3-5-13(14)18-10-6-7-10/h3-5,8-10H,6-7H2,2H3
InChIKeyWLQOVYNTXLWMAY-UHFFFAOYSA-N
MW239.28 g/mol
LogP3.18
Rot. Bonds3

About 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole

5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole (PubChem CID 176586305) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole
PubChem CID176586305
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole
SMILES[C-]#[N+]c1c(OC2CC2)cccc1-c1ccnn1C
InChIInChI=1S/C14H13N3O/c1-15-14-11(12-8-9-16-17(12)2)4-3-5-13(14)18-10-6-7-10/h3-5,8-10H,6-7H2,2H3
InChIKeyWLQOVYNTXLWMAY-UHFFFAOYSA-N
XLogP3.18
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene
CID 176586292
1-bromo-3-cyclopropyloxy-2-isocyanobenzene
CID 176586304
N-methyl-4-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-inden-1-amine
CID 114081063
5-(2-cyclopropyloxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 143452151
7-(2-methylpyrazol-3-yl)-1,3-benzoxazole
CID 166273345
dicyclohexyl-[2-(2-methylpyrazol-3-yl)phenyl]phosphane
CID 164899486
5-(2-cyclopropyloxyphenyl)-1,2-oxazol-3-amine
CID 117307996
4-chloro-1-cyclopropyloxy-3-(2-methylpyrazol-3-yl)naphthalene-2-carbonitrile
CID 165123275
4-[2-methoxy-3-(oxan-4-yloxy)phenyl]-1-methylpyrazol-5-amine
CID 117488438
4-(2-fluorophenoxy)-1-[(2-methylpyrazol-3-yl)methyl]piperidine
CID 46981140
2-[[2-(2-methylpyrazol-3-yl)phenoxy]-nitromethyl]pyridine
CID 122616246
5-(4-methoxy-2,3-dimethylphenyl)-1-methylpyrazole
CID 116869158

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole?
The IUPAC name of 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole (CID 176586305) is 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole.
What is the SMILES notation for 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole?
The canonical SMILES for 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole is [C-]#[N+]c1c(OC2CC2)cccc1-c1ccnn1C.
What is the InChIKey of 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole?
The InChIKey is WLQOVYNTXLWMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-15-14-11(12-8-9-16-17(12)2)4-3-5-13(14)18-10-6-7-10/h3-5,8-10H,6-7H2,2H3.
What are the key properties of 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole?
5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole has a molecular weight of 239.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole is sourced from PubChem (CID 176586305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).