(4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine

C14H16ClN3O — CID 104945327

IUPAC(4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCc1nn(C)cc1C1C[C@H](N)c2cc(Cl)ccc2O1
InChIInChI=1S/C14H16ClN3O/c1-8-11(7-18(2)17-8)14-6-12(16)10-5-9(15)3-4-13(10)19-14/h3-5,7,12,14H,6,16H2,1-2H3/t12-,14?/m0/s1
InChIKeyDJFIFSJFCXVQQM-NBFOIZRFSA-N
MW277.76 g/mol
LogP2.91
Rot. Bonds1

About (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine

(4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104945327) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID104945327
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name(4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCc1nn(C)cc1C1C[C@H](N)c2cc(Cl)ccc2O1
InChIInChI=1S/C14H16ClN3O/c1-8-11(7-18(2)17-8)14-6-12(16)10-5-9(15)3-4-13(10)19-14/h3-5,7,12,14H,6,16H2,1-2H3/t12-,14?/m0/s1
InChIKeyDJFIFSJFCXVQQM-NBFOIZRFSA-N
XLogP2.91
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-(1,3-dimethylpyrazol-4-yl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104946486
6-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 114709037
(4R)-2-(1,3-dimethylpyrazol-4-yl)-6-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 104944502
(4S)-2-(1,3-dimethylpyrazol-4-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104946903
(4R)-6-chloro-2-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104980323
6-chloro-2-(4-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709097
(4R)-6-chloro-2-(2-chlorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945093
(4S)-2-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104946447
(4R)-6-chloro-2-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945059
(4R)-2-(4-chloro-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104980344
(4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104947268
6-chloro-2-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114708988

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine (CID 104945327) is (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine is Cc1nn(C)cc1C1C[C@H](N)c2cc(Cl)ccc2O1.
What is the InChIKey of (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is DJFIFSJFCXVQQM-NBFOIZRFSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-8-11(7-18(2)17-8)14-6-12(16)10-5-9(15)3-4-13(10)19-14/h3-5,7,12,14H,6,16H2,1-2H3/t12-,14?/m0/s1.
What are the key properties of (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
(4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 277.76 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104945327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).