1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

C16H21ClN4O2 — CID 99823736

IUPAC1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1c(CNC(=O)Nc2ccc(OC(C)C)cc2Cl)cnn1C
InChIInChI=1S/C16H21ClN4O2/c1-10(2)23-13-5-6-15(14(17)7-13)20-16(22)18-8-12-9-19-21(4)11(12)3/h5-7,9-10H,8H2,1-4H3,(H2,18,20,22)
InChIKeyWNRWXTGIGWRJEV-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.49
Rot. Bonds5

About 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 99823736) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
PubChem CID99823736
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1c(CNC(=O)Nc2ccc(OC(C)C)cc2Cl)cnn1C
InChIInChI=1S/C16H21ClN4O2/c1-10(2)23-13-5-6-15(14(17)7-13)20-16(22)18-8-12-9-19-21(4)11(12)3/h5-7,9-10H,8H2,1-4H3,(H2,18,20,22)
InChIKeyWNRWXTGIGWRJEV-UHFFFAOYSA-N
XLogP3.49
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-dichloro-2-methoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 99833219
1-(2-chloro-4-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 99823700
1-(4,5-dichloro-2-pyridinyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 100666319
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methyl-4-pyridinyl)urea
CID 75514694
3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106037408
tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate
CID 122134451
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-sulfanylbutanamide
CID 106040607
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 75523319
1-[4-(aminomethyl)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 106049514
2,4-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzamide
CID 19282119
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(methylamino)benzamide
CID 106049975
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbutanamide
CID 106047225

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (CID 99823736) is 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is Cc1c(CNC(=O)Nc2ccc(OC(C)C)cc2Cl)cnn1C.
What is the InChIKey of 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is WNRWXTGIGWRJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-10(2)23-13-5-6-15(14(17)7-13)20-16(22)18-8-12-9-19-21(4)11(12)3/h5-7,9-10H,8H2,1-4H3,(H2,18,20,22).
What are the key properties of 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 336.82 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 99823736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).