N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide

C17H19ClF3N5O2 — CID 118023947

IUPACN-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
SMILESCCN(C(=O)CCNC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF3N5O2/c1-2-25(15(28)6-9-23-14(27)5-7-17(19,20)21)13-11-26(24-16(13)18)12-4-3-8-22-10-12/h3-4,8,10-11H,2,5-7,9H2,1H3,(H,23,27)
InChIKeyWBOURJVUPQZPNS-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.12
Rot. Bonds8

About N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide

N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide (PubChem CID 118023947) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
PubChem CID118023947
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC NameN-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
SMILESCCN(C(=O)CCNC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF3N5O2/c1-2-25(15(28)6-9-23-14(27)5-7-17(19,20)21)13-11-26(24-16(13)18)12-4-3-8-22-10-12/h3-4,8,10-11H,2,5-7,9H2,1H3,(H,23,27)
InChIKeyWBOURJVUPQZPNS-UHFFFAOYSA-N
XLogP3.12
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
CID 118023218
(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
CID 118023790
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 123192126
(4E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 118032679
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
CID 86700615
N-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxopropan-2-yl]-3,3,3-trifluoro-N-methylpropanamide
CID 118023677
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 118023676
[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
CID 118023775
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
CID 123277810
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-N'-ethyl-N-methylbutanediamide
CID 118022786
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 123852373

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide (CID 118023947) is N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide is CCN(C(=O)CCNC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide?
The InChIKey is WBOURJVUPQZPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2/c1-2-25(15(28)6-9-23-14(27)5-7-17(19,20)21)13-11-26(24-16(13)18)12-4-3-8-22-10-12/h3-4,8,10-11H,2,5-7,9H2,1H3,(H,23,27).
What are the key properties of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide?
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide has a molecular weight of 417.82 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 118023947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).