5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one

C14H15N5O — CID 66119554

IUPAC5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
SMILESCn1cncc1CNc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C14H15N5O/c1-19-9-15-7-12(19)8-16-11-4-2-10(3-5-11)13-6-14(20)18-17-13/h2-7,9,16H,8H2,1H3,(H2,17,18,20)
InChIKeyDZDLTVGRPZWWSP-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.72
Rot. Bonds4

About 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one

5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one (PubChem CID 66119554) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
PubChem CID66119554
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
SMILESCn1cncc1CNc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C14H15N5O/c1-19-9-15-7-12(19)8-16-11-4-2-10(3-5-11)13-6-14(20)18-17-13/h2-7,9,16H,8H2,1H3,(H2,17,18,20)
InChIKeyDZDLTVGRPZWWSP-UHFFFAOYSA-N
XLogP1.72
TPSA78.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one (CID 66119554) is 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one is Cn1cncc1CNc1ccc(-c2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is DZDLTVGRPZWWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-19-9-15-7-12(19)8-16-11-4-2-10(3-5-11)13-6-14(20)18-17-13/h2-7,9,16H,8H2,1H3,(H2,17,18,20).
What are the key properties of 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 269.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 66119554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).