4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide

C21H27N7O4 — CID 54714162

IUPAC4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide
SMILESCCC(Nc1c(Nc2nn(C)c(C(=O)N(C)C)c2O)c(=O)[nH]n(C)c1=O)c1ccccc1
InChIInChI=1S/C21H27N7O4/c1-6-13(12-10-8-7-9-11-12)22-15-14(19(30)25-28(5)20(15)31)23-18-17(29)16(27(4)24-18)21(32)26(2)3/h7-11,13,22,29H,6H2,1-5H3,(H,23,24)(H,25,30)
InChIKeyAKXDMDDKRBHBHO-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.52
Rot. Bonds7

About 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide

4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide (PubChem CID 54714162) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide
PubChem CID54714162
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide
SMILESCCC(Nc1c(Nc2nn(C)c(C(=O)N(C)C)c2O)c(=O)[nH]n(C)c1=O)c1ccccc1
InChIInChI=1S/C21H27N7O4/c1-6-13(12-10-8-7-9-11-12)22-15-14(19(30)25-28(5)20(15)31)23-18-17(29)16(27(4)24-18)21(32)26(2)3/h7-11,13,22,29H,6H2,1-5H3,(H,23,24)(H,25,30)
InChIKeyAKXDMDDKRBHBHO-UHFFFAOYSA-N
XLogP1.52
TPSA137.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide
CID 59996654
5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione
CID 20772808
3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772629
5-[[3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-4-(methanesulfonamido)-N,N,1-trimethylpyrazole-3-carboxamide
CID 59996700
2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide
CID 20772558
2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide
CID 59996766
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996626
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-(1-phenylpropylamino)pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772949
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethyl-6-pyridin-2-ylbenzamide
CID 45272042
3-[[2-ethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N-methylbenzamide
CID 59996704
6-[(2-hydroxy-1-phenylethyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 63183154
2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
CID 20772554

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide?
The IUPAC name of 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide (CID 54714162) is 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide?
The canonical SMILES for 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide is CCC(Nc1c(Nc2nn(C)c(C(=O)N(C)C)c2O)c(=O)[nH]n(C)c1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide?
The InChIKey is AKXDMDDKRBHBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-6-13(12-10-8-7-9-11-12)22-15-14(19(30)25-28(5)20(15)31)23-18-17(29)16(27(4)24-18)21(32)26(2)3/h7-11,13,22,29H,6H2,1-5H3,(H,23,24)(H,25,30).
What are the key properties of 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide?
4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 1.52, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 54714162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).