tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate

C21H26N4O4 — CID 121419241

IUPACtert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCc1cc2c(cn1)cc(-c1cnn(C(=O)OC(C)(C)C)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N4O4/c1-13-8-16-14(10-22-13)9-17(25(16)19(27)29-21(5,6)7)15-11-23-24(12-15)18(26)28-20(2,3)4/h8-12H,1-7H3
InChIKeyROMSQGNOCUCQHS-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.77
Rot. Bonds1

About tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 121419241) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID121419241
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCc1cc2c(cn1)cc(-c1cnn(C(=O)OC(C)(C)C)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N4O4/c1-13-8-16-14(10-22-13)9-17(25(16)19(27)29-21(5,6)7)15-11-23-24(12-15)18(26)28-20(2,3)4/h8-12H,1-7H3
InChIKeyROMSQGNOCUCQHS-UHFFFAOYSA-N
XLogP4.77
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 118914282
tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66548459
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
CID 165134332
CID 165134332
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
ethyl 6-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 86706316
tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate
CID 90729528
tert-butyl 6-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66548457
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
CID 24901814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate (CID 121419241) is tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate is Cc1cc2c(cn1)cc(-c1cnn(C(=O)OC(C)(C)C)c1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is ROMSQGNOCUCQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13-8-16-14(10-22-13)9-17(25(16)19(27)29-21(5,6)7)15-11-23-24(12-15)18(26)28-20(2,3)4/h8-12H,1-7H3.
What are the key properties of tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 121419241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).