7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one

C16H19N5O2 — CID 11602075

IUPAC7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
SMILESCc1cc(Nc2nn(C(C)C)c(=O)c3cc(CO)ccc23)n[nH]1
InChIInChI=1S/C16H19N5O2/c1-9(2)21-16(23)13-7-11(8-22)4-5-12(13)15(20-21)17-14-6-10(3)18-19-14/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyLHFMCPATRIPRDO-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.24
Rot. Bonds4

About 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one

7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one (PubChem CID 11602075) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
PubChem CID11602075
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
SMILESCc1cc(Nc2nn(C(C)C)c(=O)c3cc(CO)ccc23)n[nH]1
InChIInChI=1S/C16H19N5O2/c1-9(2)21-16(23)13-7-11(8-22)4-5-12(13)15(20-21)17-14-6-10(3)18-19-14/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyLHFMCPATRIPRDO-UHFFFAOYSA-N
XLogP2.24
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methyl-4-({3-[3-Methyl-5-(Trifluoromethyl)phenyl]-1h-Pyrazol-5-Yl}carbamoyl)benzoic Acid
CID 91801171
2-Isopropyl-4-(5-methyl-1h-pyrazol-3-ylamino)-2h-phthalazin-1-one
CID 21106477
2-isopropyl-7-(methoxymethyl)-4-(5-methyl-1H-pyrazol-3-ylamino)phthalazin-1(2H)-one
CID 21106482
cyclopropylmethyl 3-isopropyl-1-(5-methyl-1H-pyrazol-3-ylamino)-4-oxo-3,4-dihydrophthalazine-6-carboxylate
CID 44565803
7-hydroxy-2-isopropyl-4-(5-methyl-1H-pyrazol-3-ylamino)phthalazin-1(2H)-one
CID 135399658
7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one
CID 46174168
(Z)-3,4-Difluoro-N-(((3-(4-(hydroxymethyl)phenyl)-1H-pyrazol-5-yl)amino)(isobutylamino)methylene)benzamide
CID 57383286
N-[N'-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 123250486
N-[N'-cyclopentyl-N-[5-[4-(hydroxymethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625761
N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-3-(hydroxymethyl)-4-methylbenzamide
CID 166350456
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]propanamide
CID 10272456
7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
CID 11561187

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one (CID 11602075) is 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one is Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(CO)ccc23)n[nH]1.
What is the InChIKey of 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The InChIKey is LHFMCPATRIPRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-9(2)21-16(23)13-7-11(8-22)4-5-12(13)15(20-21)17-14-6-10(3)18-19-14/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one has a molecular weight of 313.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 11602075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).