3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid

C29H34N6O3 — CID 69418135

IUPAC3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(N(C(=O)CC2CCCCC2)C(C)C)nn1-c1ccc(-c2cc3ncccn3n2)cc1
InChIInChI=1S/C29H34N6O3/c1-4-24-27(29(37)38)28(34(19(2)3)26(36)17-20-9-6-5-7-10-20)32-35(24)22-13-11-21(12-14-22)23-18-25-30-15-8-16-33(25)31-23/h8,11-16,18-20H,4-7,9-10,17H2,1-3H3,(H,37,38)
InChIKeyCFZQKPPZTBKPQB-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.55
Rot. Bonds8

About 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid

3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid (PubChem CID 69418135) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
PubChem CID69418135
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(N(C(=O)CC2CCCCC2)C(C)C)nn1-c1ccc(-c2cc3ncccn3n2)cc1
InChIInChI=1S/C29H34N6O3/c1-4-24-27(29(37)38)28(34(19(2)3)26(36)17-20-9-6-5-7-10-20)32-35(24)22-13-11-21(12-14-22)23-18-25-30-15-8-16-33(25)31-23/h8,11-16,18-20H,4-7,9-10,17H2,1-3H3,(H,37,38)
InChIKeyCFZQKPPZTBKPQB-UHFFFAOYSA-N
XLogP5.55
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid (CID 69418135) is 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(N(C(=O)CC2CCCCC2)C(C)C)nn1-c1ccc(-c2cc3ncccn3n2)cc1.
What is the InChIKey of 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is CFZQKPPZTBKPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-4-24-27(29(37)38)28(34(19(2)3)26(36)17-20-9-6-5-7-10-20)32-35(24)22-13-11-21(12-14-22)23-18-25-30-15-8-16-33(25)31-23/h8,11-16,18-20H,4-7,9-10,17H2,1-3H3,(H,37,38).
What are the key properties of 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 514.63 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 69418135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).