4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline

C27H21N7 — CID 163197730

IUPAC4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline
SMILESc1cc(N(c2ccc(-c3cn[nH]c3)cc2)c2ccc(-c3cn[nH]c3)cc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C27H21N7/c1-7-25(8-2-19(1)22-13-28-29-14-22)34(26-9-3-20(4-10-26)23-15-30-31-16-23)27-11-5-21(6-12-27)24-17-32-33-18-24/h1-18H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyXWXFMPUBRNIMGI-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.33
Rot. Bonds6

About 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline

4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline (PubChem CID 163197730) has the molecular formula C27H21N7 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline
PubChem CID163197730
Molecular FormulaC27H21N7
Molecular Weight443.51 g/mol
Exact Mass443.19
IUPAC Name4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline
SMILESc1cc(N(c2ccc(-c3cn[nH]c3)cc2)c2ccc(-c3cn[nH]c3)cc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C27H21N7/c1-7-25(8-2-19(1)22-13-28-29-14-22)34(26-9-3-20(4-10-26)23-15-30-31-16-23)27-11-5-21(6-12-27)24-17-32-33-18-24/h1-18H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyXWXFMPUBRNIMGI-UHFFFAOYSA-N
XLogP6.33
TPSA89.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline?
The IUPAC name of 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline (CID 163197730) is 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline.
What is the SMILES notation for 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline?
The canonical SMILES for 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline is c1cc(N(c2ccc(-c3cn[nH]c3)cc2)c2ccc(-c3cn[nH]c3)cc2)ccc1-c1cn[nH]c1.
What is the InChIKey of 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline?
The InChIKey is XWXFMPUBRNIMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7/c1-7-25(8-2-19(1)22-13-28-29-14-22)34(26-9-3-20(4-10-26)23-15-30-31-16-23)27-11-5-21(6-12-27)24-17-32-33-18-24/h1-18H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline?
4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline has a molecular weight of 443.51 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yl)-N,N-bis[4-(1H-pyrazol-4-yl)phenyl]aniline is sourced from PubChem (CID 163197730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).