ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate

C20H22N6O3 — CID 131974133

IUPACethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncncc1Nc1cnn(CCCNC(=O)c2ccccc2)c1
InChIInChI=1S/C20H22N6O3/c1-2-29-20(28)18-17(12-21-14-23-18)25-16-11-24-26(13-16)10-6-9-22-19(27)15-7-4-3-5-8-15/h3-5,7-8,11-14,25H,2,6,9-10H2,1H3,(H,22,27)
InChIKeyZTXJWTPVIBUYGH-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.41
Rot. Bonds9

About ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate

ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate (PubChem CID 131974133) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate
PubChem CID131974133
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Nameethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncncc1Nc1cnn(CCCNC(=O)c2ccccc2)c1
InChIInChI=1S/C20H22N6O3/c1-2-29-20(28)18-17(12-21-14-23-18)25-16-11-24-26(13-16)10-6-9-22-19(27)15-7-4-3-5-8-15/h3-5,7-8,11-14,25H,2,6,9-10H2,1H3,(H,22,27)
InChIKeyZTXJWTPVIBUYGH-UHFFFAOYSA-N
XLogP2.41
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CID 54761643
6-Methoxymethyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid (1-methyl-5-methylcarbamoyl-1H-pyrazol-4-yl)-amide
CID 54759836
6-cyclopropyl-N-[1-(2-methoxyethyl)-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 58548323
N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)pyrazol-4-yl]-6-(methoxymethyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 58548409
5-[2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67774601
isopropyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57377632
ethyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57377633
methyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57378953
ethyl 1-(5-{[(ethylamino)carbonyl]amino}-2-pyridinyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 1477623
methyl 1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
CID 86279298
US9586948, Example 15
CID 117871558
Propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate
CID 165415034

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate (CID 131974133) is ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate is CCOC(=O)c1ncncc1Nc1cnn(CCCNC(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate?
The InChIKey is ZTXJWTPVIBUYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-2-29-20(28)18-17(12-21-14-23-18)25-16-11-24-26(13-16)10-6-9-22-19(27)15-7-4-3-5-8-15/h3-5,7-8,11-14,25H,2,6,9-10H2,1H3,(H,22,27).
What are the key properties of ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate?
ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 131974133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).