1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum

C28H21MoN6- — CID 87992508

IUPAC1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum
SMILES[Mo].c1ccc(-c2ccn([C-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H21N6.Mo/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;/h1-21H;/q-1;
InChIKeyVUAAUPFGPCZAJJ-UHFFFAOYSA-N
MW537.46 g/mol
LogP5.67
Rot. Bonds6

About 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum

1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum (PubChem CID 87992508) has the molecular formula C28H21MoN6- and a molecular weight of 537.46 g/mol. Its IUPAC name is 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum.

Molecular Properties

Compound Name1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum
PubChem CID87992508
Molecular FormulaC28H21MoN6-
Molecular Weight537.46 g/mol
Exact Mass539.09
IUPAC Name1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum
SMILES[Mo].c1ccc(-c2ccn([C-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H21N6.Mo/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;/h1-21H;/q-1;
InChIKeyVUAAUPFGPCZAJJ-UHFFFAOYSA-N
XLogP5.67
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;chromium
CID 87759550
3-phenylpyrazole-1-carbothialdehyde
CID 174821331
3-(3-phenylpyrazol-1-yl)propan-1-amine
CID 57225194
(2S)-2-(3-phenylpyrazol-1-yl)propan-1-amine
CID 118514487
3-phenyl-1-[2-[2-(3-phenylpyrazol-1-yl)ethoxy]ethyl]pyrazole
CID 11684541
[(2S)-1-(3-phenylpyrazol-1-yl)propan-2-yl]azanium
CID 144959097
4-[(3-phenylpyrazol-1-yl)methyl]phenol
CID 59752932
1-(3-chlorophenyl)-3-phenylpyrazole
CID 170994248
2-[(3-phenylpyrazol-1-yl)methyl]pyridine
CID 118497014
1-(3,4-dimethylphenyl)-3-phenylpyrazole
CID 135064908
N-methyl-2-(3-phenylpyrazol-1-yl)aniline
CID 869424
(3S)-1,3-diphenyl-3-(3-phenylpyrazol-1-yl)propan-1-one
CID 139190876

Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum?
The IUPAC name of 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum (CID 87992508) is 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum.
What is the SMILES notation for 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum?
The canonical SMILES for 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum is [Mo].c1ccc(-c2ccn([C-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum?
The InChIKey is VUAAUPFGPCZAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N6.Mo/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;/h1-21H;/q-1;.
What are the key properties of 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum?
1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum has a molecular weight of 537.46 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum is sourced from PubChem (CID 87992508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).