tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C18H22N4O2 — CID 69105887

IUPACtert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1n[nH]c(C)c1Cc1cc2cccnc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N4O2/c1-11-15(12(2)21-20-11)10-14-9-13-7-6-8-19-16(13)22(14)17(23)24-18(3,4)5/h6-9H,10H2,1-5H3,(H,20,21)
InChIKeyVBELQEAPGFRLPD-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 69105887) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID69105887
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nametert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1n[nH]c(C)c1Cc1cc2cccnc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N4O2/c1-11-15(12(2)21-20-11)10-14-9-13-7-6-8-19-16(13)22(14)17(23)24-18(3,4)5/h6-9H,10H2,1-5H3,(H,20,21)
InChIKeyVBELQEAPGFRLPD-UHFFFAOYSA-N
XLogP3.75
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 69105887) is tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is Cc1n[nH]c(C)c1Cc1cc2cccnc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is VBELQEAPGFRLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-11-15(12(2)21-20-11)10-14-9-13-7-6-8-19-16(13)22(14)17(23)24-18(3,4)5/h6-9H,10H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 69105887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).