[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone

C17H20Cl2N4O — CID 124690973

IUPAC[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C17H20Cl2N4O/c1-11(20)12-3-2-6-22(9-12)17(24)13-8-21-23(10-13)16-5-4-14(18)7-15(16)19/h4-5,7-8,10-12H,2-3,6,9,20H2,1H3/t11-,12-/m0/s1
InChIKeyKBJSMDWEBNSCCF-RYUDHWBXSA-N
MW367.28 g/mol
LogP3.38
Rot. Bonds3

About [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone (PubChem CID 124690973) has the molecular formula C17H20Cl2N4O and a molecular weight of 367.28 g/mol. Its IUPAC name is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
PubChem CID124690973
Molecular FormulaC17H20Cl2N4O
Molecular Weight367.28 g/mol
Exact Mass366.10
IUPAC Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C17H20Cl2N4O/c1-11(20)12-3-2-6-22(9-12)17(24)13-8-21-23(10-13)16-5-4-14(18)7-15(16)19/h4-5,7-8,10-12H,2-3,6,9,20H2,1H3/t11-,12-/m0/s1
InChIKeyKBJSMDWEBNSCCF-RYUDHWBXSA-N
XLogP3.38
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119413440
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
[3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
CID 119596054
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 120659511
2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 119178020
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546934
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119594677
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2,4-dichlorophenyl)cyclopropyl]methanone
CID 119593050
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119595537
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 112630740

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone?
The IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone (CID 124690973) is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone is C[C@H](N)[C@H]1CCCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1.
What is the InChIKey of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone?
The InChIKey is KBJSMDWEBNSCCF-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20Cl2N4O/c1-11(20)12-3-2-6-22(9-12)17(24)13-8-21-23(10-13)16-5-4-14(18)7-15(16)19/h4-5,7-8,10-12H,2-3,6,9,20H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone?
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone has a molecular weight of 367.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 124690973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).