N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline

C38H31N5 — CID 139889940

IUPACN,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline
SMILESc1ccc(-c2cc(-c3ccccc3)n(CN(Cn3nc(-c4ccccc4)cc3-c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C38H31N5/c1-6-16-30(17-7-1)35-26-37(32-20-10-3-11-21-32)42(39-35)28-41(34-24-14-5-15-25-34)29-43-38(33-22-12-4-13-23-33)27-36(40-43)31-18-8-2-9-19-31/h1-27H,28-29H2
InChIKeyOGQWKKSWAPNPFX-UHFFFAOYSA-N
MW557.70 g/mol
LogP8.87
Rot. Bonds9

About N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline

N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline (PubChem CID 139889940) has the molecular formula C38H31N5 and a molecular weight of 557.70 g/mol. Its IUPAC name is N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound NameN,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline
PubChem CID139889940
Molecular FormulaC38H31N5
Molecular Weight557.70 g/mol
Exact Mass557.26
IUPAC NameN,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline
SMILESc1ccc(-c2cc(-c3ccccc3)n(CN(Cn3nc(-c4ccccc4)cc3-c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C38H31N5/c1-6-16-30(17-7-1)35-26-37(32-20-10-3-11-21-32)42(39-35)28-41(34-24-14-5-15-25-34)29-43-38(33-22-12-4-13-23-33)27-36(40-43)31-18-8-2-9-19-31/h1-27H,28-29H2
InChIKeyOGQWKKSWAPNPFX-UHFFFAOYSA-N
XLogP8.87
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline?
The IUPAC name of N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline (CID 139889940) is N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline is c1ccc(-c2cc(-c3ccccc3)n(CN(Cn3nc(-c4ccccc4)cc3-c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline?
The InChIKey is OGQWKKSWAPNPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5/c1-6-16-30(17-7-1)35-26-37(32-20-10-3-11-21-32)42(39-35)28-41(34-24-14-5-15-25-34)29-43-38(33-22-12-4-13-23-33)27-36(40-43)31-18-8-2-9-19-31/h1-27H,28-29H2.
What are the key properties of N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline?
N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline has a molecular weight of 557.70 g/mol, XLogP of 8.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(3,5-diphenylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 139889940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).