1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea

C16H28N4O2 — CID 121499826

IUPAC1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
SMILESCc1n[nH]c(C)c1CCCNC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C16H28N4O2/c1-12-14(13(2)20-19-12)7-6-10-17-15(21)18-11-16(22)8-4-3-5-9-16/h22H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyKUYMSJGBSGXKRM-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.95
Rot. Bonds6

About 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea

1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea (PubChem CID 121499826) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
PubChem CID121499826
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
SMILESCc1n[nH]c(C)c1CCCNC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C16H28N4O2/c1-12-14(13(2)20-19-12)7-6-10-17-15(21)18-11-16(22)8-4-3-5-9-16/h22H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyKUYMSJGBSGXKRM-UHFFFAOYSA-N
XLogP1.95
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propylamino]methyl]pyrrolidin-3-ol
CID 95893861
4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid
CID 122023208
1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111435245
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 81130743
1-(2,2-dimethylpropyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea
CID 110747748
1-[3-[di(propan-2-yl)amino]propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111542851
1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 110936450
N-[(1-hydroxycycloheptyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65122316
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]cyclohexanecarboxamide
CID 110717086
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426633
1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111507214
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104065

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea?
The IUPAC name of 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea (CID 121499826) is 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea is Cc1n[nH]c(C)c1CCCNC(=O)NCC1(O)CCCCC1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea?
The InChIKey is KUYMSJGBSGXKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12-14(13(2)20-19-12)7-6-10-17-15(21)18-11-16(22)8-4-3-5-9-16/h22H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea?
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea has a molecular weight of 308.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 121499826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).