1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol

C16H20ClF3N4O3S — CID 134302526

IUPAC1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol
SMILESCCN(c1cn(-c2cccnc2)nc1Cl)C(O)CCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C16H20ClF3N4O3S/c1-2-23(14(25)5-8-28(26,27)9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12/h3-4,7,10-11,14,25H,2,5-6,8-9H2,1H3
InChIKeyKCBLILOBKMSUEL-UHFFFAOYSA-N
MW440.88 g/mol
LogP2.82
Rot. Bonds9

About 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol

1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol (PubChem CID 134302526) has the molecular formula C16H20ClF3N4O3S and a molecular weight of 440.88 g/mol. Its IUPAC name is 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol
PubChem CID134302526
Molecular FormulaC16H20ClF3N4O3S
Molecular Weight440.88 g/mol
Exact Mass440.09
IUPAC Name1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol
SMILESCCN(c1cn(-c2cccnc2)nc1Cl)C(O)CCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C16H20ClF3N4O3S/c1-2-23(14(25)5-8-28(26,27)9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12/h3-4,7,10-11,14,25H,2,5-6,8-9H2,1H3
InChIKeyKCBLILOBKMSUEL-UHFFFAOYSA-N
XLogP2.82
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate
CID 118027592
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide
CID 118945717
3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one
CID 163963556
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 123198411
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol
CID 146840188
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
CID 118023218
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 123852373
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
CID 123277810
N-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxopropan-2-yl]-3,3,3-trifluoro-N-methylpropanamide
CID 118023677
(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid
CID 118897497

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol?
The IUPAC name of 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol (CID 134302526) is 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol.
What is the SMILES notation for 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol?
The canonical SMILES for 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol is CCN(c1cn(-c2cccnc2)nc1Cl)C(O)CCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol?
The InChIKey is KCBLILOBKMSUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N4O3S/c1-2-23(14(25)5-8-28(26,27)9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12/h3-4,7,10-11,14,25H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol?
1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol has a molecular weight of 440.88 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol is sourced from PubChem (CID 134302526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).