1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole

C44H46N6 — CID 157096230

IUPAC1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole
SMILESc1ccc(C(c2ccccc2)N2CC(n3ccc(C4CC4)n3)C2)cc1.c1ccc(C(c2ccccc2)N2CC(n3nccc3C3CC3)C2)cc1
InChIInChI=1S/2C22H23N3/c1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)24-15-20(16-24)25-14-13-21(23-25)17-11-12-17;1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)24-15-20(16-24)25-21(13-14-23-25)17-11-12-17/h2*1-10,13-14,17,20,22H,11-12,15-16H2
InChIKeyAFFVZJLRBAXRDV-UHFFFAOYSA-N
MW658.89 g/mol
LogP8.81
Rot. Bonds10

About 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole

1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole (PubChem CID 157096230) has the molecular formula C44H46N6 and a molecular weight of 658.89 g/mol. Its IUPAC name is 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole.

Molecular Properties

Compound Name1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole
PubChem CID157096230
Molecular FormulaC44H46N6
Molecular Weight658.89 g/mol
Exact Mass658.38
IUPAC Name1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole
SMILESc1ccc(C(c2ccccc2)N2CC(n3ccc(C4CC4)n3)C2)cc1.c1ccc(C(c2ccccc2)N2CC(n3nccc3C3CC3)C2)cc1
InChIInChI=1S/2C22H23N3/c1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)24-15-20(16-24)25-14-13-21(23-25)17-11-12-17;1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)24-15-20(16-24)25-21(13-14-23-25)17-11-12-17/h2*1-10,13-14,17,20,22H,11-12,15-16H2
InChIKeyAFFVZJLRBAXRDV-UHFFFAOYSA-N
XLogP8.81
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole?
The IUPAC name of 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole (CID 157096230) is 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole.
What is the SMILES notation for 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole?
The canonical SMILES for 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole is c1ccc(C(c2ccccc2)N2CC(n3ccc(C4CC4)n3)C2)cc1.c1ccc(C(c2ccccc2)N2CC(n3nccc3C3CC3)C2)cc1.
What is the InChIKey of 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole?
The InChIKey is AFFVZJLRBAXRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23N3/c1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)24-15-20(16-24)25-14-13-21(23-25)17-11-12-17;1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)24-15-20(16-24)25-21(13-14-23-25)17-11-12-17/h2*1-10,13-14,17,20,22H,11-12,15-16H2.
What are the key properties of 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole?
1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole has a molecular weight of 658.89 g/mol, XLogP of 8.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole is sourced from PubChem (CID 157096230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).