ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole

C34H38N6 — CID 144833651

IUPACethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
SMILESCC.c1cc(-c2cc(-c3ccc(N4CCCC4)cc3)[nH]n2)cc(-c2cc(-c3ccc(N4CCCC4)cc3)[nH]n2)c1
InChIInChI=1S/C32H32N6.C2H6/c1-2-17-37(16-1)27-12-8-23(9-13-27)29-21-31(35-33-29)25-6-5-7-26(20-25)32-22-30(34-36-32)24-10-14-28(15-11-24)38-18-3-4-19-38;1-2/h5-15,20-22H,1-4,16-19H2,(H,33,35)(H,34,36);1-2H3
InChIKeyQCTOLNNYCTYMFE-UHFFFAOYSA-N
MW530.72 g/mol
LogP8.03
Rot. Bonds6

About ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole

ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole (PubChem CID 144833651) has the molecular formula C34H38N6 and a molecular weight of 530.72 g/mol. Its IUPAC name is ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole.

Molecular Properties

Compound Nameethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
PubChem CID144833651
Molecular FormulaC34H38N6
Molecular Weight530.72 g/mol
Exact Mass530.32
IUPAC Nameethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
SMILESCC.c1cc(-c2cc(-c3ccc(N4CCCC4)cc3)[nH]n2)cc(-c2cc(-c3ccc(N4CCCC4)cc3)[nH]n2)c1
InChIInChI=1S/C32H32N6.C2H6/c1-2-17-37(16-1)27-12-8-23(9-13-27)29-21-31(35-33-29)25-6-5-7-26(20-25)32-22-30(34-36-32)24-10-14-28(15-11-24)38-18-3-4-19-38;1-2/h5-15,20-22H,1-4,16-19H2,(H,33,35)(H,34,36);1-2H3
InChIKeyQCTOLNNYCTYMFE-UHFFFAOYSA-N
XLogP8.03
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole?
The IUPAC name of ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole (CID 144833651) is ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole.
What is the SMILES notation for ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole?
The canonical SMILES for ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole is CC.c1cc(-c2cc(-c3ccc(N4CCCC4)cc3)[nH]n2)cc(-c2cc(-c3ccc(N4CCCC4)cc3)[nH]n2)c1.
What is the InChIKey of ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole?
The InChIKey is QCTOLNNYCTYMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6.C2H6/c1-2-17-37(16-1)27-12-8-23(9-13-27)29-21-31(35-33-29)25-6-5-7-26(20-25)32-22-30(34-36-32)24-10-14-28(15-11-24)38-18-3-4-19-38;1-2/h5-15,20-22H,1-4,16-19H2,(H,33,35)(H,34,36);1-2H3.
What are the key properties of ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole?
ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole has a molecular weight of 530.72 g/mol, XLogP of 8.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole is sourced from PubChem (CID 144833651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).