ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate

C21H28N6O3 — CID 143531790

IUPACethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CCNC2
InChIInChI=1S/C21H28N6O3/c1-3-30-21(29)27-18-8-9-22-14-17(18)19(24-27)23-20(28)15-4-6-16(7-5-15)26-12-10-25(2)11-13-26/h4-7,22H,3,8-14H2,1-2H3,(H,23,24,28)
InChIKeySNALKVARSHUFIM-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.54
Rot. Bonds4

About ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate

ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 143531790) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate
PubChem CID143531790
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Nameethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CCNC2
InChIInChI=1S/C21H28N6O3/c1-3-30-21(29)27-18-8-9-22-14-17(18)19(24-27)23-20(28)15-4-6-16(7-5-15)26-12-10-25(2)11-13-26/h4-7,22H,3,8-14H2,1-2H3,(H,23,24,28)
InChIKeySNALKVARSHUFIM-UHFFFAOYSA-N
XLogP1.54
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 44519303
2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 67202898
benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 67030608
2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 67030952
N-(2-amino-5-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 59737553
ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
CID 67202295
methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate
CID 68828468
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 67237062
N'-ethyl-4-(4-methylpiperazin-1-yl)benzohydrazide
CID 177376836
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate?
The IUPAC name of ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate (CID 143531790) is ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate?
The canonical SMILES for ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CCNC2.
What is the InChIKey of ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate?
The InChIKey is SNALKVARSHUFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-3-30-21(29)27-18-8-9-22-14-17(18)19(24-27)23-20(28)15-4-6-16(7-5-15)26-12-10-25(2)11-13-26/h4-7,22H,3,8-14H2,1-2H3,(H,23,24,28).
What are the key properties of ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate?
ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 143531790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).