[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone

C20H19BrN4O — CID 99805344

IUPAC[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2cccc(Br)c2)n1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C20H19BrN4O/c21-15-5-4-8-18(13-15)25-12-10-19(23-25)20(26)24-11-9-17(14-24)22-16-6-2-1-3-7-16/h1-8,10,12-13,17,22H,9,11,14H2/t17-/m1/s1
InChIKeyQEBRPNRQAWPQLX-QGZVFWFLSA-N
MW411.30 g/mol
LogP3.96
Rot. Bonds4

About [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone

[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone (PubChem CID 99805344) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
PubChem CID99805344
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC Name[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2cccc(Br)c2)n1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C20H19BrN4O/c21-15-5-4-8-18(13-15)25-12-10-19(23-25)20(26)24-11-9-17(14-24)22-16-6-2-1-3-7-16/h1-8,10,12-13,17,22H,9,11,14H2/t17-/m1/s1
InChIKeyQEBRPNRQAWPQLX-QGZVFWFLSA-N
XLogP3.96
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 125135425
2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178739
[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124687244
[3-(methylamino)piperidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 119493699
[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119418755
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 62371842
(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 71994895
1-(3-bromophenyl)-N-piperidin-4-ylpyrazole-3-carboxamide
CID 119390442
[4-(cyclopropylmethylamino)piperidin-1-yl]-(1-phenylpyrazol-3-yl)methanone;hydrochloride
CID 119625337
2-methyl-N-[(3S)-1-(1-phenylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
CID 94800796
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 95149478
1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353697

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone (CID 99805344) is [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone is O=C(c1ccn(-c2cccc(Br)c2)n1)N1CC[C@@H](Nc2ccccc2)C1.
What is the InChIKey of [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
The InChIKey is QEBRPNRQAWPQLX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19BrN4O/c21-15-5-4-8-18(13-15)25-12-10-19(23-25)20(26)24-11-9-17(14-24)22-16-6-2-1-3-7-16/h1-8,10,12-13,17,22H,9,11,14H2/t17-/m1/s1.
What are the key properties of [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone has a molecular weight of 411.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 99805344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).