1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea

C16H30N4O2 — CID 111504956

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
SMILESCc1cc(C)n(CC(C)CNC(=O)NCCC(O)C(C)C)n1
InChIInChI=1S/C16H30N4O2/c1-11(2)15(21)6-7-17-16(22)18-9-12(3)10-20-14(5)8-13(4)19-20/h8,11-12,15,21H,6-7,9-10H2,1-5H3,(H2,17,18,22)
InChIKeyBHGMNVDPRZLRLB-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.84
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea (PubChem CID 111504956) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
PubChem CID111504956
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
SMILESCc1cc(C)n(CC(C)CNC(=O)NCCC(O)C(C)C)n1
InChIInChI=1S/C16H30N4O2/c1-11(2)15(21)6-7-17-16(22)18-9-12(3)10-20-14(5)8-13(4)19-20/h8,11-12,15,21H,6-7,9-10H2,1-5H3,(H2,17,18,22)
InChIKeyBHGMNVDPRZLRLB-UHFFFAOYSA-N
XLogP1.84
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028953
(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028952
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936610
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(1-hydroxypentan-3-yl)urea
CID 111454622
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047921
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51959587
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea
CID 87007937
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea
CID 95320653
1-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 86838513

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea (CID 111504956) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea is Cc1cc(C)n(CC(C)CNC(=O)NCCC(O)C(C)C)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea?
The InChIKey is BHGMNVDPRZLRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-11(2)15(21)6-7-17-16(22)18-9-12(3)10-20-14(5)8-13(4)19-20/h8,11-12,15,21H,6-7,9-10H2,1-5H3,(H2,17,18,22).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea has a molecular weight of 310.44 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111504956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).