1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese

C22H34Cl2MnN6 — CID 22496984

IUPAC1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese
SMILESCCCCc1ccn(C(n2ccc(CCCC)n2)n2ccc(CCCC)n2)n1.Cl[Mn]Cl
InChIInChI=1S/C22H34N6.2ClH.Mn/c1-4-7-10-19-13-16-26(23-19)22(27-17-14-20(24-27)11-8-5-2)28-18-15-21(25-28)12-9-6-3;;;/h13-18,22H,4-12H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyQRMQYXJCOFRVEW-UHFFFAOYSA-L
MW508.40 g/mol
LogP6.23
Rot. Bonds12

About 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese

1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese (PubChem CID 22496984) has the molecular formula C22H34Cl2MnN6 and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese.

Molecular Properties

Compound Name1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese
PubChem CID22496984
Molecular FormulaC22H34Cl2MnN6
Molecular Weight508.40 g/mol
Exact Mass507.16
IUPAC Name1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese
SMILESCCCCc1ccn(C(n2ccc(CCCC)n2)n2ccc(CCCC)n2)n1.Cl[Mn]Cl
InChIInChI=1S/C22H34N6.2ClH.Mn/c1-4-7-10-19-13-16-26(23-19)22(27-17-14-20(24-27)11-8-5-2)28-18-15-21(25-28)12-9-6-3;;;/h13-18,22H,4-12H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyQRMQYXJCOFRVEW-UHFFFAOYSA-L
XLogP6.23
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese?
The IUPAC name of 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese (CID 22496984) is 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese.
What is the SMILES notation for 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese?
The canonical SMILES for 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese is CCCCc1ccn(C(n2ccc(CCCC)n2)n2ccc(CCCC)n2)n1.Cl[Mn]Cl.
What is the InChIKey of 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese?
The InChIKey is QRMQYXJCOFRVEW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34N6.2ClH.Mn/c1-4-7-10-19-13-16-26(23-19)22(27-17-14-20(24-27)11-8-5-2)28-18-15-21(25-28)12-9-6-3;;;/h13-18,22H,4-12H2,1-3H3;2*1H;/q;;;+2/p-2.
What are the key properties of 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese?
1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese has a molecular weight of 508.40 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-butylpyrazol-1-yl)methyl]-3-butylpyrazole;dichloromanganese is sourced from PubChem (CID 22496984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).