1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole

C30H30N12 — CID 15190545

IUPAC1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
SMILESc1cnn(Cc2c(Cn3cccn3)c(Cn3cccn3)c(Cn3cccn3)c(Cn3cccn3)c2Cn2cccn2)c1
InChIInChI=1S/C30H30N12/c1-7-31-37(13-1)19-25-26(20-38-14-2-8-32-38)28(22-40-16-4-10-34-40)30(24-42-18-6-12-36-42)29(23-41-17-5-11-35-41)27(25)21-39-15-3-9-33-39/h1-18H,19-24H2
InChIKeyJKWQWVDZSGMCFM-UHFFFAOYSA-N
MW558.65 g/mol
LogP3.16
Rot. Bonds12

About 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole

1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole (PubChem CID 15190545) has the molecular formula C30H30N12 and a molecular weight of 558.65 g/mol. Its IUPAC name is 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
PubChem CID15190545
Molecular FormulaC30H30N12
Molecular Weight558.65 g/mol
Exact Mass558.27
IUPAC Name1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
SMILESc1cnn(Cc2c(Cn3cccn3)c(Cn3cccn3)c(Cn3cccn3)c(Cn3cccn3)c2Cn2cccn2)c1
InChIInChI=1S/C30H30N12/c1-7-31-37(13-1)19-25-26(20-38-14-2-8-32-38)28(22-40-16-4-10-34-40)30(24-42-18-6-12-36-42)29(23-41-17-5-11-35-41)27(25)21-39-15-3-9-33-39/h1-18H,19-24H2
InChIKeyJKWQWVDZSGMCFM-UHFFFAOYSA-N
XLogP3.16
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole
CID 139060151
1-[[2,4,6-triethyl-3,5-bis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 91461332
1-[(2,6-dimethylphenyl)methyl]pyrazole
CID 79032553
2,6-bis(pyrazol-1-ylmethyl)pyridine
CID 12975814
1-[(4-ethylphenyl)methyl]pyrazole
CID 63811734
[4-(pyrazol-1-ylmethyl)phenyl]methanol
CID 16640562
3,4-dimethoxy-2-(pyrazol-1-ylmethyl)pyridine
CID 103174085
4-(pyrazol-1-ylmethyl)-2H-triazole
CID 154029465
2-methyl-4-(pyrazol-1-ylmethyl)triazole
CID 130588297
1-[dideuterio(pyrazol-1-yl)methyl]pyrazole
CID 131845717
1-ethylpyrazole;propane
CID 142296683
1-[[4-(difluoromethoxy)phenyl]methyl]pyrazole
CID 174835296

Frequently Asked Questions

What is the IUPAC name of 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole?
The IUPAC name of 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole (CID 15190545) is 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole.
What is the SMILES notation for 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole?
The canonical SMILES for 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole is c1cnn(Cc2c(Cn3cccn3)c(Cn3cccn3)c(Cn3cccn3)c(Cn3cccn3)c2Cn2cccn2)c1.
What is the InChIKey of 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole?
The InChIKey is JKWQWVDZSGMCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N12/c1-7-31-37(13-1)19-25-26(20-38-14-2-8-32-38)28(22-40-16-4-10-34-40)30(24-42-18-6-12-36-42)29(23-41-17-5-11-35-41)27(25)21-39-15-3-9-33-39/h1-18H,19-24H2.
What are the key properties of 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole?
1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole has a molecular weight of 558.65 g/mol, XLogP of 3.16, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 15190545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).