2-butyl-5-propan-2-yl-1H-pyrazol-3-one

C10H18N2O — CID 66023144

IUPAC2-butyl-5-propan-2-yl-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C(C)C)cc1=O
InChIInChI=1S/C10H18N2O/c1-4-5-6-12-10(13)7-9(11-12)8(2)3/h7-8,11H,4-6H2,1-3H3
InChIKeyKXLAJOPHVWPOJN-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.10
Rot. Bonds4

About 2-butyl-5-propan-2-yl-1H-pyrazol-3-one

2-butyl-5-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66023144) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-butyl-5-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-butyl-5-propan-2-yl-1H-pyrazol-3-one
PubChem CID66023144
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2-butyl-5-propan-2-yl-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C(C)C)cc1=O
InChIInChI=1S/C10H18N2O/c1-4-5-6-12-10(13)7-9(11-12)8(2)3/h7-8,11H,4-6H2,1-3H3
InChIKeyKXLAJOPHVWPOJN-UHFFFAOYSA-N
XLogP2.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-butyl-5-propan-2-yl-1H-pyrazol-3-one (CID 66023144) is 2-butyl-5-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-butyl-5-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-butyl-5-propan-2-yl-1H-pyrazol-3-one is CCCCn1[nH]c(C(C)C)cc1=O.
What is the InChIKey of 2-butyl-5-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is KXLAJOPHVWPOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-4-5-6-12-10(13)7-9(11-12)8(2)3/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 2-butyl-5-propan-2-yl-1H-pyrazol-3-one?
2-butyl-5-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66023144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).