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

C23H28N4O2 — CID 60543579

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea
SMILESCOc1ccc(CCCNC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H28N4O2/c1-17-22(18(2)27(26-17)20-9-5-4-6-10-20)16-25-23(28)24-15-7-8-19-11-13-21(29-3)14-12-19/h4-6,9-14H,7-8,15-16H2,1-3H3,(H2,24,25,28)
InChIKeyNOTKENYCWYWNBO-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.93
Rot. Bonds8

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

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea (PubChem CID 60543579) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea
PubChem CID60543579
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea
SMILESCOc1ccc(CCCNC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H28N4O2/c1-17-22(18(2)27(26-17)20-9-5-4-6-10-20)16-25-23(28)24-15-7-8-19-11-13-21(29-3)14-12-19/h4-6,9-14H,7-8,15-16H2,1-3H3,(H2,24,25,28)
InChIKeyNOTKENYCWYWNBO-UHFFFAOYSA-N
XLogP3.93
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea
CID 60595873
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 34050863
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 86994167
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183544
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea
CID 60547300
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 78781676
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881887
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxy-4-methylbenzamide
CID 8531518
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337856
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea (CID 60543579) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea is COc1ccc(CCCNC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea?
The InChIKey is NOTKENYCWYWNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-17-22(18(2)27(26-17)20-9-5-4-6-10-20)16-25-23(28)24-15-7-8-19-11-13-21(29-3)14-12-19/h4-6,9-14H,7-8,15-16H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea has a molecular weight of 392.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea is sourced from PubChem (CID 60543579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).