5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one

C14H19N3O — CID 43708921

IUPAC5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)CCNc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C14H19N3O/c1-10(2)7-8-15-12-5-3-11(4-6-12)13-9-14(18)17-16-13/h3-6,9-10,15H,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyWZDSOQFFVHNHFQ-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.83
Rot. Bonds5

About 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one

5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one (PubChem CID 43708921) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one
PubChem CID43708921
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)CCNc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C14H19N3O/c1-10(2)7-8-15-12-5-3-11(4-6-12)13-9-14(18)17-16-13/h3-6,9-10,15H,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyWZDSOQFFVHNHFQ-UHFFFAOYSA-N
XLogP2.83
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one (CID 43708921) is 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one is CC(C)CCNc1ccc(-c2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is WZDSOQFFVHNHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10(2)7-8-15-12-5-3-11(4-6-12)13-9-14(18)17-16-13/h3-6,9-10,15H,7-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one?
5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 245.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylbutylamino)phenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 43708921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).