4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile

C17H18IN3 — CID 59504815

IUPAC4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile
SMILESCc1cc(-c2nn(C(C)C)c(I)c2C2CC2)ccc1C#N
InChIInChI=1S/C17H18IN3/c1-10(2)21-17(18)15(12-4-5-12)16(20-21)13-6-7-14(9-19)11(3)8-13/h6-8,10,12H,4-5H2,1-3H3
InChIKeyMDCSSORWNCMBEV-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.79
Rot. Bonds3

About 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile

4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile (PubChem CID 59504815) has the molecular formula C17H18IN3 and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile
PubChem CID59504815
Molecular FormulaC17H18IN3
Molecular Weight391.26 g/mol
Exact Mass391.05
IUPAC Name4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile
SMILESCc1cc(-c2nn(C(C)C)c(I)c2C2CC2)ccc1C#N
InChIInChI=1S/C17H18IN3/c1-10(2)21-17(18)15(12-4-5-12)16(20-21)13-6-7-14(9-19)11(3)8-13/h6-8,10,12H,4-5H2,1-3H3
InChIKeyMDCSSORWNCMBEV-UHFFFAOYSA-N
XLogP4.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile (CID 59504815) is 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile is Cc1cc(-c2nn(C(C)C)c(I)c2C2CC2)ccc1C#N.
What is the InChIKey of 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile?
The InChIKey is MDCSSORWNCMBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3/c1-10(2)21-17(18)15(12-4-5-12)16(20-21)13-6-7-14(9-19)11(3)8-13/h6-8,10,12H,4-5H2,1-3H3.
What are the key properties of 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile?
4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile has a molecular weight of 391.26 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyl-5-iodo-1-propan-2-ylpyrazol-3-yl)-2-methylbenzonitrile is sourced from PubChem (CID 59504815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).