ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate

C19H23N9O3 — CID 90600563

IUPACethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C19H23N9O3/c1-3-31-19(30)14-9-23-26(2)17(14)25-18(29)13-4-6-27(7-5-13)15-8-16(22-11-21-15)28-12-20-10-24-28/h8-13H,3-7H2,1-2H3,(H,25,29)
InChIKeyPMIQYASHRAXSKQ-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.82
Rot. Bonds6

About ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate

ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate (PubChem CID 90600563) has the molecular formula C19H23N9O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate
PubChem CID90600563
Molecular FormulaC19H23N9O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Nameethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C19H23N9O3/c1-3-31-19(30)14-9-23-26(2)17(14)25-18(29)13-4-6-27(7-5-13)15-8-16(22-11-21-15)28-12-20-10-24-28/h8-13H,3-7H2,1-2H3,(H,25,29)
InChIKeyPMIQYASHRAXSKQ-UHFFFAOYSA-N
XLogP0.82
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate with MolForge

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Related Compounds

N-(2-ethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600331
N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600388
N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810857
N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600321
(4-ethylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600260
N-(2-chlorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600326
N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810830
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90600379
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 90600518
N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600295
(4-methylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600249
N-(3-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600324

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate (CID 90600563) is ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate?
The InChIKey is PMIQYASHRAXSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O3/c1-3-31-19(30)14-9-23-26(2)17(14)25-18(29)13-4-6-27(7-5-13)15-8-16(22-11-21-15)28-12-20-10-24-28/h8-13H,3-7H2,1-2H3,(H,25,29).
What are the key properties of ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate has a molecular weight of 425.45 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 90600563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).