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

C19H28N4O2 — CID 111337856

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
SMILESCCC(C)C(O)CNC(=O)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C19H28N4O2/c1-5-13(2)18(24)12-21-19(25)20-11-17-14(3)22-23(15(17)4)16-9-7-6-8-10-16/h6-10,13,18,24H,5,11-12H2,1-4H3,(H2,20,21,25)
InChIKeyKSYZAFPKJYLKRZ-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.70
Rot. Bonds7

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

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea (PubChem CID 111337856) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
PubChem CID111337856
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
SMILESCCC(C)C(O)CNC(=O)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C19H28N4O2/c1-5-13(2)18(24)12-21-19(25)20-11-17-14(3)22-23(15(17)4)16-9-7-6-8-10-16/h6-10,13,18,24H,5,11-12H2,1-4H3,(H2,20,21,25)
InChIKeyKSYZAFPKJYLKRZ-UHFFFAOYSA-N
XLogP2.70
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111454097
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 86994167
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
2-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 25024355
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea
CID 60595873
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64571084
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea
CID 60543579
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907001
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473347
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide
CID 55391273

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea (CID 111337856) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea is CCC(C)C(O)CNC(=O)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The InChIKey is KSYZAFPKJYLKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-5-13(2)18(24)12-21-19(25)20-11-17-14(3)22-23(15(17)4)16-9-7-6-8-10-16/h6-10,13,18,24H,5,11-12H2,1-4H3,(H2,20,21,25).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea has a molecular weight of 344.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 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-(2-hydroxy-3-methylpentyl)urea is sourced from PubChem (CID 111337856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).