tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate

C24H33N7O4 — CID 145287263

IUPACtert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCCC1CN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N7O4/c1-7-17-14-28(12-15(2)13-29(17)23(34)35-24(4,5)6)21(33)18-11-25-31(16(18)3)22-26-20(32)19-9-8-10-30(19)27-22/h8-11,15,17H,7,12-14H2,1-6H3,(H,26,27,32)
InChIKeyBMQKIONXRLACQH-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate

tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 145287263) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID145287263
Molecular FormulaC24H33N7O4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Nametert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCCC1CN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N7O4/c1-7-17-14-28(12-15(2)13-29(17)23(34)35-24(4,5)6)21(33)18-11-25-31(16(18)3)22-26-20(32)19-9-8-10-30(19)27-22/h8-11,15,17H,7,12-14H2,1-6H3,(H,26,27,32)
InChIKeyBMQKIONXRLACQH-UHFFFAOYSA-N
XLogP2.62
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
CID 137049525
2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128160
2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128144
tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 137049276
2-[4-(3-fluoro-4-methylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049641
2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128223
2-[4-(5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049336
2-[5-methyl-4-[4-(1,1,1-trifluorobutan-2-ylidene)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049521
2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049638
2-[5-methyl-4-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128020
2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049511
2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate (CID 145287263) is tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate is CCC1CN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is BMQKIONXRLACQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-7-17-14-28(12-15(2)13-29(17)23(34)35-24(4,5)6)21(33)18-11-25-31(16(18)3)22-26-20(32)19-9-8-10-30(19)27-22/h8-11,15,17H,7,12-14H2,1-6H3,(H,26,27,32).
What are the key properties of tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate?
tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 145287263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).