butane;3-methyl-5-phenyl-4H-pyrazole

C14H20N2 — CID 91042720

IUPACbutane;3-methyl-5-phenyl-4H-pyrazole
SMILESCC1=NN=C(c2ccccc2)C1.CCCC
InChIInChI=1S/C10H10N2.C4H10/c1-8-7-10(12-11-8)9-5-3-2-4-6-9;1-3-4-2/h2-6H,7H2,1H3;3-4H2,1-2H3
InChIKeyXGHDHLBIKLZCLQ-UHFFFAOYSA-N
MW216.33 g/mol
LogP4.06
Rot. Bonds2

About butane;3-methyl-5-phenyl-4H-pyrazole

butane;3-methyl-5-phenyl-4H-pyrazole (PubChem CID 91042720) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is butane;3-methyl-5-phenyl-4H-pyrazole.

Molecular Properties

Compound Namebutane;3-methyl-5-phenyl-4H-pyrazole
PubChem CID91042720
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Namebutane;3-methyl-5-phenyl-4H-pyrazole
SMILESCC1=NN=C(c2ccccc2)C1.CCCC
InChIInChI=1S/C10H10N2.C4H10/c1-8-7-10(12-11-8)9-5-3-2-4-6-9;1-3-4-2/h2-6H,7H2,1H3;3-4H2,1-2H3
InChIKeyXGHDHLBIKLZCLQ-UHFFFAOYSA-N
XLogP4.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butane;3-methyl-5-phenyl-4H-pyrazole?
The IUPAC name of butane;3-methyl-5-phenyl-4H-pyrazole (CID 91042720) is butane;3-methyl-5-phenyl-4H-pyrazole.
What is the SMILES notation for butane;3-methyl-5-phenyl-4H-pyrazole?
The canonical SMILES for butane;3-methyl-5-phenyl-4H-pyrazole is CC1=NN=C(c2ccccc2)C1.CCCC.
What is the InChIKey of butane;3-methyl-5-phenyl-4H-pyrazole?
The InChIKey is XGHDHLBIKLZCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C4H10/c1-8-7-10(12-11-8)9-5-3-2-4-6-9;1-3-4-2/h2-6H,7H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;3-methyl-5-phenyl-4H-pyrazole?
butane;3-methyl-5-phenyl-4H-pyrazole has a molecular weight of 216.33 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-methyl-5-phenyl-4H-pyrazole is sourced from PubChem (CID 91042720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).