1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid

C17H23N5O2 — CID 167872383

IUPAC1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nccc(N2CCC(n3cc(C(=O)O)cn3)CC2)n1
InChIInChI=1S/C17H23N5O2/c1-17(2,3)16-18-7-4-14(20-16)21-8-5-13(6-9-21)22-11-12(10-19-22)15(23)24/h4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,23,24)
InChIKeyDVFZQKTUXFGBOX-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.51
Rot. Bonds3

About 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid

1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid (PubChem CID 167872383) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid
PubChem CID167872383
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nccc(N2CCC(n3cc(C(=O)O)cn3)CC2)n1
InChIInChI=1S/C17H23N5O2/c1-17(2,3)16-18-7-4-14(20-16)21-8-5-13(6-9-21)22-11-12(10-19-22)15(23)24/h4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,23,24)
InChIKeyDVFZQKTUXFGBOX-UHFFFAOYSA-N
XLogP2.51
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 172900726
2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine
CID 133455634
2-tert-butyl-4-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 133333986
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 71862486
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]urea
CID 71923731
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]methanol
CID 75423664
1-[1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 126948101
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 171994811
N-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 172900245
2-tert-butyl-4-(4-methylpiperazin-1-yl)pyrimidine
CID 140914815
2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
CID 139004229
1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrazole-4-carboxylic acid
CID 154842199

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid (CID 167872383) is 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid is CC(C)(C)c1nccc(N2CCC(n3cc(C(=O)O)cn3)CC2)n1.
What is the InChIKey of 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid?
The InChIKey is DVFZQKTUXFGBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-17(2,3)16-18-7-4-14(20-16)21-8-5-13(6-9-21)22-11-12(10-19-22)15(23)24/h4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,23,24).
What are the key properties of 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid?
1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 167872383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).