tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate

C26H32N6O3 — CID 157487456

IUPACtert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2cnn(CC(=O)Cc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)c2)ccn1
InChIInChI=1S/C26H32N6O3/c1-19-13-20(7-8-27-19)21-15-29-32(17-21)18-24(33)14-22-5-6-23(16-28-22)30-9-11-31(12-10-30)25(34)35-26(2,3)4/h5-8,13,15-17H,9-12,14,18H2,1-4H3
InChIKeyCGWKGYUIPXNSRQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 157487456) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID157487456
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Nametert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2cnn(CC(=O)Cc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)c2)ccn1
InChIInChI=1S/C26H32N6O3/c1-19-13-20(7-8-27-19)21-15-29-32(17-21)18-24(33)14-22-5-6-23(16-28-22)30-9-11-31(12-10-30)25(34)35-26(2,3)4/h5-8,13,15-17H,9-12,14,18H2,1-4H3
InChIKeyCGWKGYUIPXNSRQ-UHFFFAOYSA-N
XLogP3.52
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate (CID 157487456) is tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate is Cc1cc(-c2cnn(CC(=O)Cc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)c2)ccn1.
What is the InChIKey of tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CGWKGYUIPXNSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-19-13-20(7-8-27-19)21-15-29-32(17-21)18-24(33)14-22-5-6-23(16-28-22)30-9-11-31(12-10-30)25(34)35-26(2,3)4/h5-8,13,15-17H,9-12,14,18H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 157487456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).