1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea

C20H26N4O2 — CID 22434469

IUPAC1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2c(C3=CCCCC3)c(C)nn2C)cc1
InChIInChI=1S/C20H26N4O2/c1-4-26-17-12-10-16(11-13-17)21-20(25)22-19-18(14(2)23-24(19)3)15-8-6-5-7-9-15/h8,10-13H,4-7,9H2,1-3H3,(H2,21,22,25)
InChIKeyKQQAMGZKEROARQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.73
Rot. Bonds5

About 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea

1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea (PubChem CID 22434469) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea
PubChem CID22434469
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2c(C3=CCCCC3)c(C)nn2C)cc1
InChIInChI=1S/C20H26N4O2/c1-4-26-17-12-10-16(11-13-17)21-20(25)22-19-18(14(2)23-24(19)3)15-8-6-5-7-9-15/h8,10-13H,4-7,9H2,1-3H3,(H2,21,22,25)
InChIKeyKQQAMGZKEROARQ-UHFFFAOYSA-N
XLogP4.73
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea (CID 22434469) is 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2c(C3=CCCCC3)c(C)nn2C)cc1.
What is the InChIKey of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea?
The InChIKey is KQQAMGZKEROARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-26-17-12-10-16(11-13-17)21-20(25)22-19-18(14(2)23-24(19)3)15-8-6-5-7-9-15/h8,10-13H,4-7,9H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea?
1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea has a molecular weight of 354.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 22434469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).