N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid

C18H22F3N5O3 — CID 154863475

IUPACN-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCN1)Nc1ccn(CCc2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c22-16(12-14-2-1-7-18-14)19-15-6-11-21(20-15)10-5-13-3-8-17-9-4-13;3-2(4,5)1(6)7/h3-4,6,8-9,11,14,18H,1-2,5,7,10,12H2,(H,19,20,22);(H,6,7)
InChIKeyHKMKQCZUWYYRRK-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.23
Rot. Bonds6

About N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid

N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 154863475) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID154863475
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC NameN-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCN1)Nc1ccn(CCc2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c22-16(12-14-2-1-7-18-14)19-15-6-11-21(20-15)10-5-13-3-8-17-9-4-13;3-2(4,5)1(6)7/h3-4,6,8-9,11,14,18H,1-2,5,7,10,12H2,(H,19,20,22);(H,6,7)
InChIKeyHKMKQCZUWYYRRK-UHFFFAOYSA-N
XLogP2.23
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]piperidine-2-carboxamide;dihydrochloride
CID 119871304
(2R,4S)-4-fluoro-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 154802243
N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119828990
N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]morpholine-3-carboxamide
CID 119871307
2-(1-hydroxycyclohexyl)-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]acetamide
CID 111332045
1-hydroxy-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]cyclopentane-1-carboxamide
CID 110924173
(1S,2R,4S)-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98750681
3-amino-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119871312
N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]morpholine-2-carboxamide
CID 119871345
2-pyrrolidin-2-yl-N-[4-(3,3,3-trifluoropropyl)phenyl]acetamide
CID 119808865
3-amino-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119871314
2-amino-2-(oxan-4-yl)-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]acetamide
CID 120799514

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid (CID 154863475) is N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid is O=C(CC1CCCN1)Nc1ccn(CCc2ccncc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HKMKQCZUWYYRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.C2HF3O2/c22-16(12-14-2-1-7-18-14)19-15-6-11-21(20-15)10-5-13-3-8-17-9-4-13;3-2(4,5)1(6)7/h3-4,6,8-9,11,14,18H,1-2,5,7,10,12H2,(H,19,20,22);(H,6,7).
What are the key properties of N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid?
N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-2-pyrrolidin-2-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154863475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).