tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate

C21H29N5O2 — CID 67435492

IUPACtert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cnn(C2CCN(c3ncccn3)CC2)c1C1(C)CC1
InChIInChI=1S/C21H29N5O2/c1-20(2,3)28-18(27)16-14-24-26(17(16)21(4)8-9-21)15-6-12-25(13-7-15)19-22-10-5-11-23-19/h5,10-11,14-15H,6-9,12-13H2,1-4H3
InChIKeyKPRMRTQMKTXQGG-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate

tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate (PubChem CID 67435492) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate
PubChem CID67435492
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Nametert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cnn(C2CCN(c3ncccn3)CC2)c1C1(C)CC1
InChIInChI=1S/C21H29N5O2/c1-20(2,3)28-18(27)16-14-24-26(17(16)21(4)8-9-21)15-6-12-25(13-7-15)19-22-10-5-11-23-19/h5,10-11,14-15H,6-9,12-13H2,1-4H3
InChIKeyKPRMRTQMKTXQGG-UHFFFAOYSA-N
XLogP3.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate (CID 67435492) is tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate is CC(C)(C)OC(=O)c1cnn(C2CCN(c3ncccn3)CC2)c1C1(C)CC1.
What is the InChIKey of tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is KPRMRTQMKTXQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-20(2,3)28-18(27)16-14-24-26(17(16)21(4)8-9-21)15-6-12-25(13-7-15)19-22-10-5-11-23-19/h5,10-11,14-15H,6-9,12-13H2,1-4H3.
What are the key properties of tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate?
tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-methylcyclopropyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 67435492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).