N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline

C26H26N8 — CID 15957983

IUPACN-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline
SMILESc1ccc(CNc2ccc(-c3c(C4CCCCC4)cnc4c(-c5nn[nH]n5)cnn34)cc2)cc1
InChIInChI=1S/C26H26N8/c1-3-7-18(8-4-1)15-27-21-13-11-20(12-14-21)24-22(19-9-5-2-6-10-19)16-28-26-23(17-29-34(24)26)25-30-32-33-31-25/h1,3-4,7-8,11-14,16-17,19,27H,2,5-6,9-10,15H2,(H,30,31,32,33)
InChIKeyIGEQPNTWDYUKLK-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.24
Rot. Bonds6

About N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline

N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline (PubChem CID 15957983) has the molecular formula C26H26N8 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline.

Molecular Properties

Compound NameN-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline
PubChem CID15957983
Molecular FormulaC26H26N8
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC NameN-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline
SMILESc1ccc(CNc2ccc(-c3c(C4CCCCC4)cnc4c(-c5nn[nH]n5)cnn34)cc2)cc1
InChIInChI=1S/C26H26N8/c1-3-7-18(8-4-1)15-27-21-13-11-20(12-14-21)24-22(19-9-5-2-6-10-19)16-28-26-23(17-29-34(24)26)25-30-32-33-31-25/h1,3-4,7-8,11-14,16-17,19,27H,2,5-6,9-10,15H2,(H,30,31,32,33)
InChIKeyIGEQPNTWDYUKLK-UHFFFAOYSA-N
XLogP5.24
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline?
The IUPAC name of N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline (CID 15957983) is N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline.
What is the SMILES notation for N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline?
The canonical SMILES for N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline is c1ccc(CNc2ccc(-c3c(C4CCCCC4)cnc4c(-c5nn[nH]n5)cnn34)cc2)cc1.
What is the InChIKey of N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline?
The InChIKey is IGEQPNTWDYUKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8/c1-3-7-18(8-4-1)15-27-21-13-11-20(12-14-21)24-22(19-9-5-2-6-10-19)16-28-26-23(17-29-34(24)26)25-30-32-33-31-25/h1,3-4,7-8,11-14,16-17,19,27H,2,5-6,9-10,15H2,(H,30,31,32,33).
What are the key properties of N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline?
N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline has a molecular weight of 450.55 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline is sourced from PubChem (CID 15957983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).