4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one

C18H18N4O — CID 135482308

IUPAC4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one
SMILESCc1cc(C)c(CC2C(=O)NN=C2c2c[nH]c3ccccc23)[nH]1
InChIInChI=1S/C18H18N4O/c1-10-7-11(2)20-16(10)8-13-17(21-22-18(13)23)14-9-19-15-6-4-3-5-12(14)15/h3-7,9,13,19-20H,8H2,1-2H3,(H,22,23)
InChIKeyPBDRFWPSTPYSTE-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.81
Rot. Bonds3

About 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one

4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one (PubChem CID 135482308) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one
PubChem CID135482308
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one
SMILESCc1cc(C)c(CC2C(=O)NN=C2c2c[nH]c3ccccc23)[nH]1
InChIInChI=1S/C18H18N4O/c1-10-7-11(2)20-16(10)8-13-17(21-22-18(13)23)14-9-19-15-6-4-3-5-12(14)15/h3-7,9,13,19-20H,8H2,1-2H3,(H,22,23)
InChIKeyPBDRFWPSTPYSTE-UHFFFAOYSA-N
XLogP2.81
TPSA73.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one with MolForge

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Related Compounds

3-[(4R)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1H-indole
CID 137097329
6-(1H-indol-3-yl)-1H-pyrimidin-2-one
CID 116900685
3-(3,5-dimethylphenyl)-1H-indole
CID 169241956
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 39994530
3-(3,4-dimethylphenyl)-5-(1H-indol-3-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 10471087
3-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1H-indole
CID 137097331
5-(1H-indol-3-yl)-3-methylpyrrol-2-one
CID 171488388
4-(1H-indol-3-yl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82487831
N-[3-(1H-indol-3-yl)-4-methylphenyl]benzamide
CID 102266591
4-(1H-indol-3-yl)-6,8-dimethylquinoline
CID 177392885
5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 11528712
N-(cyclopropylmethyl)-3-(1H-indol-3-yl)-1H-pyrazole-5-carboxamide
CID 155954366

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one (CID 135482308) is 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one is Cc1cc(C)c(CC2C(=O)NN=C2c2c[nH]c3ccccc23)[nH]1.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one?
The InChIKey is PBDRFWPSTPYSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-10-7-11(2)20-16(10)8-13-17(21-22-18(13)23)14-9-19-15-6-4-3-5-12(14)15/h3-7,9,13,19-20H,8H2,1-2H3,(H,22,23).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one?
4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one has a molecular weight of 306.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-(1H-indol-3-yl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 135482308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).