[3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone

C18H23BrN4O — CID 119485226

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
SMILESCc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)N1CCC(CN)C1
InChIInChI=1S/C18H23BrN4O/c1-12-17(18(24)22-7-6-15(9-20)10-22)13(2)23(21-12)11-14-4-3-5-16(19)8-14/h3-5,8,15H,6-7,9-11,20H2,1-2H3
InChIKeyRCVAEKRTIIFUHN-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.73
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone (PubChem CID 119485226) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
PubChem CID119485226
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
SMILESCc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)N1CCC(CN)C1
InChIInChI=1S/C18H23BrN4O/c1-12-17(18(24)22-7-6-15(9-20)10-22)13(2)23(21-12)11-14-4-3-5-16(19)8-14/h3-5,8,15H,6-7,9-11,20H2,1-2H3
InChIKeyRCVAEKRTIIFUHN-UHFFFAOYSA-N
XLogP2.73
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone (CID 119485226) is [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone is Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)N1CCC(CN)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone?
The InChIKey is RCVAEKRTIIFUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-12-17(18(24)22-7-6-15(9-20)10-22)13(2)23(21-12)11-14-4-3-5-16(19)8-14/h3-5,8,15H,6-7,9-11,20H2,1-2H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone has a molecular weight of 391.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone is sourced from PubChem (CID 119485226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).