[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone

C21H26BrN3O — CID 166332406

IUPAC[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone
SMILESCCCn1nccc1C1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H26BrN3O/c1-2-11-25-20(7-10-23-25)16-8-12-24(13-9-16)21(26)19-14-18(19)15-3-5-17(22)6-4-15/h3-7,10,16,18-19H,2,8-9,11-14H2,1H3/t18-,19+/m0/s1
InChIKeyJVCIQIBNMUYAMT-RBUKOAKNSA-N
MW416.36 g/mol
LogP4.57
Rot. Bonds5

About [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone

[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone (PubChem CID 166332406) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone
PubChem CID166332406
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC Name[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone
SMILESCCCn1nccc1C1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H26BrN3O/c1-2-11-25-20(7-10-23-25)16-8-12-24(13-9-16)21(26)19-14-18(19)15-3-5-17(22)6-4-15/h3-7,10,16,18-19H,2,8-9,11-14H2,1H3/t18-,19+/m0/s1
InChIKeyJVCIQIBNMUYAMT-RBUKOAKNSA-N
XLogP4.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone (CID 166332406) is [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone is CCCn1nccc1C1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)CC1.
What is the InChIKey of [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is JVCIQIBNMUYAMT-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26BrN3O/c1-2-11-25-20(7-10-23-25)16-8-12-24(13-9-16)21(26)19-14-18(19)15-3-5-17(22)6-4-15/h3-7,10,16,18-19H,2,8-9,11-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone?
[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 416.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(4-bromophenyl)cyclopropyl]-[4-(2-propylpyrazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 166332406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).