1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole

C17H21IN2 — CID 174651083

IUPAC1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole
SMILESCc1c(-c2ccccc2)c(I)nn1CC1CCCCC1
InChIInChI=1S/C17H21IN2/c1-13-16(15-10-6-3-7-11-15)17(18)19-20(13)12-14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12H2,1H3
InChIKeyYAZPVUQXYYGOKC-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.04
Rot. Bonds3

About 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole

1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole (PubChem CID 174651083) has the molecular formula C17H21IN2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole
PubChem CID174651083
Molecular FormulaC17H21IN2
Molecular Weight380.27 g/mol
Exact Mass380.07
IUPAC Name1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole
SMILESCc1c(-c2ccccc2)c(I)nn1CC1CCCCC1
InChIInChI=1S/C17H21IN2/c1-13-16(15-10-6-3-7-11-15)17(18)19-20(13)12-14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12H2,1H3
InChIKeyYAZPVUQXYYGOKC-UHFFFAOYSA-N
XLogP5.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole?
The IUPAC name of 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole (CID 174651083) is 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole?
The canonical SMILES for 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole is Cc1c(-c2ccccc2)c(I)nn1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole?
The InChIKey is YAZPVUQXYYGOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2/c1-13-16(15-10-6-3-7-11-15)17(18)19-20(13)12-14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole?
1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole has a molecular weight of 380.27 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-iodo-5-methyl-4-phenylpyrazole is sourced from PubChem (CID 174651083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).