1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea

C22H25ClN4O3 — CID 78892766

IUPAC1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
SMILESCCOc1c(Cl)cc(CNC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C22H25ClN4O3/c1-5-30-21-18(23)11-16(12-19(21)29-4)13-24-22(28)25-20-14(2)26-27(15(20)3)17-9-7-6-8-10-17/h6-12H,5,13H2,1-4H3,(H2,24,25,28)
InChIKeyPERGWLAOLCZIIP-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.87
Rot. Bonds7

About 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea (PubChem CID 78892766) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
PubChem CID78892766
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
SMILESCCOc1c(Cl)cc(CNC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C22H25ClN4O3/c1-5-30-21-18(23)11-16(12-19(21)29-4)13-24-22(28)25-20-14(2)26-27(15(20)3)17-9-7-6-8-10-17/h6-12H,5,13H2,1-4H3,(H2,24,25,28)
InChIKeyPERGWLAOLCZIIP-UHFFFAOYSA-N
XLogP4.87
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 134014057
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 55949411
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 46887143
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 52590663
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 16517131
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-ethoxy-3-fluorobenzamide
CID 99812912
ethyl 4-[N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164506
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
2-(2-bromo-4,5-diethoxyphenyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 16575362

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea (CID 78892766) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea is CCOc1c(Cl)cc(CNC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1OC.
What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
The InChIKey is PERGWLAOLCZIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-5-30-21-18(23)11-16(12-19(21)29-4)13-24-22(28)25-20-14(2)26-27(15(20)3)17-9-7-6-8-10-17/h6-12H,5,13H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea has a molecular weight of 428.92 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 78892766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).