3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea

C15H19ClN4O — CID 4319309

IUPAC3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea
SMILESCCn1ncc(CN(C)C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H19ClN4O/c1-4-20-11(2)12(9-17-20)10-19(3)15(21)18-14-7-5-13(16)6-8-14/h5-9H,4,10H2,1-3H3,(H,18,21)
InChIKeyJNIKOOGRVFBMHV-UHFFFAOYSA-N
MW306.80 g/mol
LogP3.53
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea

3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea (PubChem CID 4319309) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea
PubChem CID4319309
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea
SMILESCCn1ncc(CN(C)C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H19ClN4O/c1-4-20-11(2)12(9-17-20)10-19(3)15(21)18-14-7-5-13(16)6-8-14/h5-9H,4,10H2,1-3H3,(H,18,21)
InChIKeyJNIKOOGRVFBMHV-UHFFFAOYSA-N
XLogP3.53
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea (CID 4319309) is 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea is CCn1ncc(CN(C)C(=O)Nc2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea?
The InChIKey is JNIKOOGRVFBMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-4-20-11(2)12(9-17-20)10-19(3)15(21)18-14-7-5-13(16)6-8-14/h5-9H,4,10H2,1-3H3,(H,18,21).
What are the key properties of 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea?
3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea has a molecular weight of 306.80 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 4319309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).