1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

C18H25BrN4 — CID 124696766

IUPAC1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNC[C@H]1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H25BrN4/c1-13-18(14(2)22(3)21-13)11-20-10-15-8-9-23(12-15)17-6-4-16(19)5-7-17/h4-7,15,20H,8-12H2,1-3H3/t15-/m1/s1
InChIKeyHIKOZPSJPZIKDA-OAHLLOKOSA-N
MW377.33 g/mol
LogP3.42
Rot. Bonds5

About 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 124696766) has the molecular formula C18H25BrN4 and a molecular weight of 377.33 g/mol. Its IUPAC name is 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
PubChem CID124696766
Molecular FormulaC18H25BrN4
Molecular Weight377.33 g/mol
Exact Mass376.13
IUPAC Name1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNC[C@H]1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H25BrN4/c1-13-18(14(2)22(3)21-13)11-20-10-15-8-9-23(12-15)17-6-4-16(19)5-7-17/h4-7,15,20H,8-12H2,1-3H3/t15-/m1/s1
InChIKeyHIKOZPSJPZIKDA-OAHLLOKOSA-N
XLogP3.42
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
CID 124694514
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 51105336
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 61013259
3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid
CID 122030579
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 60663985
(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635
[1-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]pyrrolidin-3-yl]methanol
CID 112626629
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine
CID 43695533
1-(1-cyclopropylpyrrolidin-3-yl)-N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]methanamine
CID 51105035
1-[1-(3-bromophenyl)pyrrolidin-3-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 154841822
1-[1-(4-bromophenyl)pyrrolidin-3-yl]propan-2-amine
CID 83981718
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 75382980

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (CID 124696766) is 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is Cc1nn(C)c(C)c1CNC[C@H]1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is HIKOZPSJPZIKDA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25BrN4/c1-13-18(14(2)22(3)21-13)11-20-10-15-8-9-23(12-15)17-6-4-16(19)5-7-17/h4-7,15,20H,8-12H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 377.33 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 124696766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).