tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate

C25H29N7O2 — CID 118917378

IUPACtert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCn1cc(-c2ccc3cnn(-c4ccnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)c3c2)cn1
InChIInChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)31-11-9-30(10-12-31)23-14-21(7-8-26-23)32-22-13-18(5-6-19(22)15-28-32)20-16-27-29(4)17-20/h5-8,13-17H,9-12H2,1-4H3
InChIKeyGWHBOMMRPZTKSP-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 118917378) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID118917378
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Nametert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCn1cc(-c2ccc3cnn(-c4ccnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)c3c2)cn1
InChIInChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)31-11-9-30(10-12-31)23-14-21(7-8-26-23)32-22-13-18(5-6-19(22)15-28-32)20-16-27-29(4)17-20/h5-8,13-17H,9-12H2,1-4H3
InChIKeyGWHBOMMRPZTKSP-UHFFFAOYSA-N
XLogP3.88
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 118917378) is tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate is Cn1cc(-c2ccc3cnn(-c4ccnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)c3c2)cn1.
What is the InChIKey of tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GWHBOMMRPZTKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)31-11-9-30(10-12-31)23-14-21(7-8-26-23)32-22-13-18(5-6-19(22)15-28-32)20-16-27-29(4)17-20/h5-8,13-17H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 118917378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).