tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate

C21H26N4O2 — CID 72698506

IUPACtert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(n2cc(-c3cnc4cc[nH]c4c3)cn2)CC1
InChIInChI=1S/C21H26N4O2/c1-21(2,3)27-20(26)14-4-6-17(7-5-14)25-13-16(12-24-25)15-10-19-18(23-11-15)8-9-22-19/h8-14,17,22H,4-7H2,1-3H3
InChIKeyLWVPCBUNHWZGGB-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate

tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 72698506) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID72698506
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Nametert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(n2cc(-c3cnc4cc[nH]c4c3)cn2)CC1
InChIInChI=1S/C21H26N4O2/c1-21(2,3)27-20(26)14-4-6-17(7-5-14)25-13-16(12-24-25)15-10-19-18(23-11-15)8-9-22-19/h8-14,17,22H,4-7H2,1-3H3
InChIKeyLWVPCBUNHWZGGB-UHFFFAOYSA-N
XLogP4.50
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 58532272
tert-butyl 3-[4-(3H-benzimidazol-5-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 140700037
tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90288181
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl (3R)-3-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 90288629
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)
CID 158230796
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
methyl 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxylate
CID 67388698
[4-[4-(6-amino-5-formyl-3-pyridinyl)pyrazol-1-yl]piperidin-1-yl] tert-butyl carbonate
CID 87184922
tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524533
tert-butyl 4-[4-[1-[2-hydroxy-2-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]ethyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 123637248
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 72698506) is tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(n2cc(-c3cnc4cc[nH]c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is LWVPCBUNHWZGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-21(2,3)27-20(26)14-4-6-17(7-5-14)25-13-16(12-24-25)15-10-19-18(23-11-15)8-9-22-19/h8-14,17,22H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 366.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 72698506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).