1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole

C14H14ClIN2O — CID 118344311

IUPAC1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole
SMILESClc1cc(OCC2CC2)ccc1Cn1cc(I)cn1
InChIInChI=1S/C14H14ClIN2O/c15-14-5-13(19-9-10-1-2-10)4-3-11(14)7-18-8-12(16)6-17-18/h3-6,8,10H,1-2,7,9H2
InChIKeyXWTRTESVMNSURD-UHFFFAOYSA-N
MW388.64 g/mol
LogP3.98
Rot. Bonds5

About 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole

1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole (PubChem CID 118344311) has the molecular formula C14H14ClIN2O and a molecular weight of 388.64 g/mol. Its IUPAC name is 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole.

Molecular Properties

Compound Name1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole
PubChem CID118344311
Molecular FormulaC14H14ClIN2O
Molecular Weight388.64 g/mol
Exact Mass387.98
IUPAC Name1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole
SMILESClc1cc(OCC2CC2)ccc1Cn1cc(I)cn1
InChIInChI=1S/C14H14ClIN2O/c15-14-5-13(19-9-10-1-2-10)4-3-11(14)7-18-8-12(16)6-17-18/h3-6,8,10H,1-2,7,9H2
InChIKeyXWTRTESVMNSURD-UHFFFAOYSA-N
XLogP3.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 53.98
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 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole?
The IUPAC name of 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole (CID 118344311) is 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole.
What is the SMILES notation for 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole?
The canonical SMILES for 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole is Clc1cc(OCC2CC2)ccc1Cn1cc(I)cn1.
What is the InChIKey of 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole?
The InChIKey is XWTRTESVMNSURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN2O/c15-14-5-13(19-9-10-1-2-10)4-3-11(14)7-18-8-12(16)6-17-18/h3-6,8,10H,1-2,7,9H2.
What are the key properties of 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole?
1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole has a molecular weight of 388.64 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole is sourced from PubChem (CID 118344311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).