1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid

C25H28ClF3N4O2 — CID 146424025

IUPAC1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(-c4ccc(C(F)(F)F)cc4Cl)nn23)C1
InChIInChI=1S/C25H28ClF3N4O2/c1-5-24(23(34)35)9-6-10-32(13-24)22-21(14(2)3)15(4)30-20-12-19(31-33(20)22)17-8-7-16(11-18(17)26)25(27,28)29/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,34,35)
InChIKeyWGSGLOMSMCYUCZ-UHFFFAOYSA-N
MW508.97 g/mol
LogP6.58
Rot. Bonds5

About 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid

1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 146424025) has the molecular formula C25H28ClF3N4O2 and a molecular weight of 508.97 g/mol. Its IUPAC name is 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID146424025
Molecular FormulaC25H28ClF3N4O2
Molecular Weight508.97 g/mol
Exact Mass508.19
IUPAC Name1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(-c4ccc(C(F)(F)F)cc4Cl)nn23)C1
InChIInChI=1S/C25H28ClF3N4O2/c1-5-24(23(34)35)9-6-10-32(13-24)22-21(14(2)3)15(4)30-20-12-19(31-33(20)22)17-8-7-16(11-18(17)26)25(27,28)29/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,34,35)
InChIKeyWGSGLOMSMCYUCZ-UHFFFAOYSA-N
XLogP6.58
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.97
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid (CID 146424025) is 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(-c4ccc(C(F)(F)F)cc4Cl)nn23)C1.
What is the InChIKey of 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is WGSGLOMSMCYUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O2/c1-5-24(23(34)35)9-6-10-32(13-24)22-21(14(2)3)15(4)30-20-12-19(31-33(20)22)17-8-7-16(11-18(17)26)25(27,28)29/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,34,35).
What are the key properties of 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid?
1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 508.97 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 146424025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).