3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea

C15H19ClN4O2 — CID 138049627

IUPAC3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea
SMILESCOc1cc(Cl)ccc1CNC(=O)N(C)Cc1ccn(C)n1
InChIInChI=1S/C15H19ClN4O2/c1-19(10-13-6-7-20(2)18-13)15(21)17-9-11-4-5-12(16)8-14(11)22-3/h4-8H,9-10H2,1-3H3,(H,17,21)
InChIKeyNYVYTKVLAXNGTL-UHFFFAOYSA-N
MW322.80 g/mol
LogP2.42
Rot. Bonds5

About 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea

3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea (PubChem CID 138049627) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea
PubChem CID138049627
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Name3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea
SMILESCOc1cc(Cl)ccc1CNC(=O)N(C)Cc1ccn(C)n1
InChIInChI=1S/C15H19ClN4O2/c1-19(10-13-6-7-20(2)18-13)15(21)17-9-11-4-5-12(16)8-14(11)22-3/h4-8H,9-10H2,1-3H3,(H,17,21)
InChIKeyNYVYTKVLAXNGTL-UHFFFAOYSA-N
XLogP2.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452287
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
CID 87008091
3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 97099117
3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065539
1-amino-N-[(4-chloro-2-methoxyphenyl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119779146
4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104651121
(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119779172
4-[methyl-[(1-methylpyrazol-3-yl)methylcarbamoyl]amino]butanoic acid
CID 82872604
7-amino-N-[(4-chloro-2-methoxyphenyl)methyl]heptanamide
CID 119779149
2-[methyl-[(1-methylpyrazol-3-yl)methylcarbamoyl]amino]propanoic acid
CID 82873833
methyl 2-(1-methylpyrazol-3-yl)acetate
CID 13269736
2-(1-methylpyrazol-3-yl)-1-(2,4,5-trimethoxyphenyl)ethanone
CID 115793115

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea?
The IUPAC name of 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea (CID 138049627) is 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea is COc1cc(Cl)ccc1CNC(=O)N(C)Cc1ccn(C)n1.
What is the InChIKey of 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea?
The InChIKey is NYVYTKVLAXNGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-19(10-13-6-7-20(2)18-13)15(21)17-9-11-4-5-12(16)8-14(11)22-3/h4-8H,9-10H2,1-3H3,(H,17,21).
What are the key properties of 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea?
3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea has a molecular weight of 322.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 138049627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).