1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea

C13H24N4O2 — CID 111111777

IUPAC1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NCc1c(C)n[nH]c1C
InChIInChI=1S/C13H24N4O2/c1-4-5-6-17(7-8-18)13(19)14-9-12-10(2)15-16-11(12)3/h18H,4-9H2,1-3H3,(H,14,19)(H,15,16)
InChIKeyVFFWSXZOZHTYPM-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.33
Rot. Bonds7

About 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea

1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea (PubChem CID 111111777) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea
PubChem CID111111777
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NCc1c(C)n[nH]c1C
InChIInChI=1S/C13H24N4O2/c1-4-5-6-17(7-8-18)13(19)14-9-12-10(2)15-16-11(12)3/h18H,4-9H2,1-3H3,(H,14,19)(H,15,16)
InChIKeyVFFWSXZOZHTYPM-UHFFFAOYSA-N
XLogP1.33
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)acetamide
CID 61448255
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1-propylurea
CID 119072067
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl-methylamino]-N-methylacetamide
CID 119059483
3-[(4-bromophenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea
CID 111106652
5-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81090384
6-[[butyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
CID 61447424
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 12978503
3-amino-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propanamide
CID 110460201
1,1-dibutyl-3-[(4-methylphenyl)methyl]urea
CID 108899090
1-butyl-3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)urea
CID 110894614
N-butyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 110685526

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea (CID 111111777) is 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea is CCCCN(CCO)C(=O)NCc1c(C)n[nH]c1C.
What is the InChIKey of 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea?
The InChIKey is VFFWSXZOZHTYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-4-5-6-17(7-8-18)13(19)14-9-12-10(2)15-16-11(12)3/h18H,4-9H2,1-3H3,(H,14,19)(H,15,16).
What are the key properties of 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea?
1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea has a molecular weight of 268.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 111111777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).