1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea

C22H25ClN4O3 — CID 86970045

IUPAC1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea
SMILESCC(C)Oc1cccc(C(O)CNC(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C22H25ClN4O3/c1-15(2)30-20-5-3-4-17(10-20)21(28)13-25-22(29)24-11-16-12-26-27(14-16)19-8-6-18(23)7-9-19/h3-10,12,14-15,21,28H,11,13H2,1-2H3,(H2,24,25,29)
InChIKeyJBMIKCHLEXJHGJ-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.85
Rot. Bonds8

About 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea (PubChem CID 86970045) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea
PubChem CID86970045
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea
SMILESCC(C)Oc1cccc(C(O)CNC(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C22H25ClN4O3/c1-15(2)30-20-5-3-4-17(10-20)21(28)13-25-22(29)24-11-16-12-26-27(14-16)19-8-6-18(23)7-9-19/h3-10,12,14-15,21,28H,11,13H2,1-2H3,(H2,24,25,29)
InChIKeyJBMIKCHLEXJHGJ-UHFFFAOYSA-N
XLogP3.85
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea with MolForge

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Related Compounds

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110903365
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86996629
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 86969971
1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 111423659
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 42947640
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide
CID 86968573
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 86970383
4-(aminomethyl)-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 119328600
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86968301
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
CID 86969964
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 86968449

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea (CID 86970045) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea is CC(C)Oc1cccc(C(O)CNC(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea?
The InChIKey is JBMIKCHLEXJHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-15(2)30-20-5-3-4-17(10-20)21(28)13-25-22(29)24-11-16-12-26-27(14-16)19-8-6-18(23)7-9-19/h3-10,12,14-15,21,28H,11,13H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea?
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea has a molecular weight of 428.92 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea is sourced from PubChem (CID 86970045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).