[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride

C14H15Cl3N4O — CID 119413440

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C14H14Cl2N4O.ClH/c15-10-1-2-13(12(16)5-10)20-7-9(6-18-20)14(21)19-4-3-11(17)8-19;/h1-2,5-7,11H,3-4,8,17H2;1H/t11-;/m1./s1
InChIKeyAKHOONFMXYASSL-RFVHGSKJSA-N
MW361.66 g/mol
LogP2.77
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride (PubChem CID 119413440) has the molecular formula C14H15Cl3N4O and a molecular weight of 361.66 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride
PubChem CID119413440
Molecular FormulaC14H15Cl3N4O
Molecular Weight361.66 g/mol
Exact Mass360.03
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C14H14Cl2N4O.ClH/c15-10-1-2-13(12(16)5-10)20-7-9(6-18-20)14(21)19-4-3-11(17)8-19;/h1-2,5-7,11H,3-4,8,17H2;1H/t11-;/m1./s1
InChIKeyAKHOONFMXYASSL-RFVHGSKJSA-N
XLogP2.77
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.66
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
CID 119412281
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
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 124690973
[(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
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695801
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113823
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859603
[(3R)-3-aminopiperidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 124593909

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride (CID 119413440) is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride?
The InChIKey is AKHOONFMXYASSL-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H14Cl2N4O.ClH/c15-10-1-2-13(12(16)5-10)20-7-9(6-18-20)14(21)19-4-3-11(17)8-19;/h1-2,5-7,11H,3-4,8,17H2;1H/t11-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride has a molecular weight of 361.66 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119413440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).