1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea

C22H26N4O5 — CID 52662006

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1OC
InChIInChI=1S/C22H26N4O5/c1-14-18(21(27)26(25(14)2)16-9-7-6-8-10-16)24-22(28)23-13-15-11-12-17(29-3)20(31-5)19(15)30-4/h6-12H,13H2,1-5H3,(H2,23,24,28)
InChIKeyNTAUBXMKFMQBFF-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.83
Rot. Bonds7

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea (PubChem CID 52662006) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea
PubChem CID52662006
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1OC
InChIInChI=1S/C22H26N4O5/c1-14-18(21(27)26(25(14)2)16-9-7-6-8-10-16)24-22(28)23-13-15-11-12-17(29-3)20(31-5)19(15)30-4/h6-12H,13H2,1-5H3,(H2,23,24,28)
InChIKeyNTAUBXMKFMQBFF-UHFFFAOYSA-N
XLogP2.83
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 52590663
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxy-5-methylphenyl)urea
CID 22430421
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4,5-trimethoxybenzamide
CID 981598
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea
CID 22430467
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methoxyphenyl)methylamino]propanamide
CID 71902660
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methoxyphenyl)methylamino]propanamide;oxalic acid
CID 71902659
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methoxynaphthalene-2-carboxamide
CID 1035119
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-ethoxy-3-methoxybenzamide
CID 26499954
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4870042
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxy-3-methylphenyl)propanamide
CID 100644721
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-naphthalen-1-ylurea
CID 981859
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 4803302

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea (CID 52662006) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1OC.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea?
The InChIKey is NTAUBXMKFMQBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-14-18(21(27)26(25(14)2)16-9-7-6-8-10-16)24-22(28)23-13-15-11-12-17(29-3)20(31-5)19(15)30-4/h6-12H,13H2,1-5H3,(H2,23,24,28).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea has a molecular weight of 426.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]urea is sourced from PubChem (CID 52662006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).