1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea

C22H34N4O3 — CID 5002886

IUPAC1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1ccc(CCn2cc(NC(=O)NC(C)(C)CC(C)(C)C)cn2)cc1OC
InChIInChI=1S/C22H34N4O3/c1-21(2,3)15-22(4,5)25-20(27)24-17-13-23-26(14-17)11-10-16-8-9-18(28-6)19(12-16)29-7/h8-9,12-14H,10-11,15H2,1-7H3,(H2,24,25,27)
InChIKeyWMUKNZQAZNMYDK-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.48
Rot. Bonds8

About 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 5002886) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID5002886
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1ccc(CCn2cc(NC(=O)NC(C)(C)CC(C)(C)C)cn2)cc1OC
InChIInChI=1S/C22H34N4O3/c1-21(2,3)15-22(4,5)25-20(27)24-17-13-23-26(14-17)11-10-16-8-9-18(28-6)19(12-16)29-7/h8-9,12-14H,10-11,15H2,1-7H3,(H2,24,25,27)
InChIKeyWMUKNZQAZNMYDK-UHFFFAOYSA-N
XLogP4.48
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-4-methoxythiophene-3-carboxamide
CID 5151080
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 3861884
1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10245038
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 19625859
2-(4-methoxyphenyl)-N-[1-(2-phenylethyl)pyrazol-4-yl]acetamide
CID 95744739
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-5-yl)urea
CID 121239700
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296
2-[4-[(4-methoxy-3-propoxyphenyl)methylamino]pyrazol-1-yl]ethanol
CID 110928951
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 3881142
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]triazol-4-yl]propan-2-amine
CID 154687583
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea
CID 35277983

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 5002886) is 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea is COc1ccc(CCn2cc(NC(=O)NC(C)(C)CC(C)(C)C)cn2)cc1OC.
What is the InChIKey of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is WMUKNZQAZNMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-21(2,3)15-22(4,5)25-20(27)24-17-13-23-26(14-17)11-10-16-8-9-18(28-6)19(12-16)29-7/h8-9,12-14H,10-11,15H2,1-7H3,(H2,24,25,27).
What are the key properties of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 402.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 5002886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).