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

C18H21FN4O — CID 22434474

IUPAC1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea
SMILESCc1nn(C)c(NC(=O)Nc2cccc(F)c2)c1C1=CCCCC1
InChIInChI=1S/C18H21FN4O/c1-12-16(13-7-4-3-5-8-13)17(23(2)22-12)21-18(24)20-15-10-6-9-14(19)11-15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,20,21,24)
InChIKeyRLMYOQZANYDDEJ-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.47
Rot. Bonds3

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

1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea (PubChem CID 22434474) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea
PubChem CID22434474
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea
SMILESCc1nn(C)c(NC(=O)Nc2cccc(F)c2)c1C1=CCCCC1
InChIInChI=1S/C18H21FN4O/c1-12-16(13-7-4-3-5-8-13)17(23(2)22-12)21-18(24)20-15-10-6-9-14(19)11-15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,20,21,24)
InChIKeyRLMYOQZANYDDEJ-UHFFFAOYSA-N
XLogP4.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea (CID 22434474) is 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea is Cc1nn(C)c(NC(=O)Nc2cccc(F)c2)c1C1=CCCCC1.
What is the InChIKey of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea?
The InChIKey is RLMYOQZANYDDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12-16(13-7-4-3-5-8-13)17(23(2)22-12)21-18(24)20-15-10-6-9-14(19)11-15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea?
1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea has a molecular weight of 328.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 22434474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).