5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C22H20Cl2N4 — CID 2036160

IUPAC5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)c1cc(Nc2ccc(Cl)c(Cl)c2)n2ncc(-c3ccccc3)c2n1
InChIInChI=1S/C22H20Cl2N4/c1-22(2,3)19-12-20(26-15-9-10-17(23)18(24)11-15)28-21(27-19)16(13-25-28)14-7-5-4-6-8-14/h4-13,26H,1-3H3
InChIKeyRMFPNDNDVSNQSI-UHFFFAOYSA-N
MW411.34 g/mol
LogP6.74
Rot. Bonds3

About 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 2036160) has the molecular formula C22H20Cl2N4 and a molecular weight of 411.34 g/mol. Its IUPAC name is 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID2036160
Molecular FormulaC22H20Cl2N4
Molecular Weight411.34 g/mol
Exact Mass410.11
IUPAC Name5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)(C)c1cc(Nc2ccc(Cl)c(Cl)c2)n2ncc(-c3ccccc3)c2n1
InChIInChI=1S/C22H20Cl2N4/c1-22(2,3)19-12-20(26-15-9-10-17(23)18(24)11-15)28-21(27-19)16(13-25-28)14-7-5-4-6-8-14/h4-13,26H,1-3H3
InChIKeyRMFPNDNDVSNQSI-UHFFFAOYSA-N
XLogP6.74
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 2036160) is 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine is CC(C)(C)c1cc(Nc2ccc(Cl)c(Cl)c2)n2ncc(-c3ccccc3)c2n1.
What is the InChIKey of 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is RMFPNDNDVSNQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4/c1-22(2,3)19-12-20(26-15-9-10-17(23)18(24)11-15)28-21(27-19)16(13-25-28)14-7-5-4-6-8-14/h4-13,26H,1-3H3.
What are the key properties of 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 411.34 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3,4-dichlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 2036160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).