5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole

C21H31ClN2O — CID 157297935

IUPAC5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole
SMILESCCCc1cc(OCC2CC=CC=C2Cl)n(C(C)C2CCCCC2)n1
InChIInChI=1S/C21H31ClN2O/c1-3-9-19-14-21(25-15-18-12-7-8-13-20(18)22)24(23-19)16(2)17-10-5-4-6-11-17/h7-8,13-14,16-18H,3-6,9-12,15H2,1-2H3
InChIKeyBBODOKXFSRORRO-UHFFFAOYSA-N
MW362.95 g/mol
LogP6.05
Rot. Bonds7

About 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole

5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole (PubChem CID 157297935) has the molecular formula C21H31ClN2O and a molecular weight of 362.95 g/mol. Its IUPAC name is 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole.

Molecular Properties

Compound Name5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole
PubChem CID157297935
Molecular FormulaC21H31ClN2O
Molecular Weight362.95 g/mol
Exact Mass362.21
IUPAC Name5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole
SMILESCCCc1cc(OCC2CC=CC=C2Cl)n(C(C)C2CCCCC2)n1
InChIInChI=1S/C21H31ClN2O/c1-3-9-19-14-21(25-15-18-12-7-8-13-20(18)22)24(23-19)16(2)17-10-5-4-6-11-17/h7-8,13-14,16-18H,3-6,9-12,15H2,1-2H3
InChIKeyBBODOKXFSRORRO-UHFFFAOYSA-N
XLogP6.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.95
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole?
The IUPAC name of 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole (CID 157297935) is 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole.
What is the SMILES notation for 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole?
The canonical SMILES for 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole is CCCc1cc(OCC2CC=CC=C2Cl)n(C(C)C2CCCCC2)n1.
What is the InChIKey of 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole?
The InChIKey is BBODOKXFSRORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O/c1-3-9-19-14-21(25-15-18-12-7-8-13-20(18)22)24(23-19)16(2)17-10-5-4-6-11-17/h7-8,13-14,16-18H,3-6,9-12,15H2,1-2H3.
What are the key properties of 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole?
5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole has a molecular weight of 362.95 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole is sourced from PubChem (CID 157297935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).