(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide

C21H24F2N4O — CID 15604796

IUPAC(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCN(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1
InChIInChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
InChIKeyOHLDJJXRTLZQSU-NRFANRHFSA-N
MW386.45 g/mol
LogP3.69
Rot. Bonds5

About (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide

(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 15604796) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
PubChem CID15604796
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCN(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1
InChIInChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
InChIKeyOHLDJJXRTLZQSU-NRFANRHFSA-N
XLogP3.69
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Filanesib
CID 44224257
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 23586165
4-[3-(2,5-difluorophenyl)-1-(ethylcarbamoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-N,N-dimethylbutanamine oxide
CID 10195027
5-[4-(Benzylamino)butyl]-3-(2,5-difluorophenyl)-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10195768
3-[3-(2,5-difluorophenyl)-1-(morpholin-4-ylcarbonyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-yl]propan-1-amine
CID 10238126
Dihydropyrazole, 7
CID 10286584
3,5-Diaryl-4,5-dihydropyrazole, 8b
CID 10308676
5-(3-Aminopropyl)-3-(2,5-difluorophenyl)-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10309476
3-[1-(Azetidin-1-ylcarbonyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydro-1h-pyrazol-5-yl]propan-1-amine
CID 10309662
3-(2,5-Difluorophenyl)-5-[4-(dimethylamino)butyl]-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10310151
3-(2,5-difluorophenyl)-N-ethyl-5-(3-hydroxypropyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901501
1-((R)-5-((S)-3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydropyrazol-1-yl)ethanone
CID 11848366

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide (CID 15604796) is (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide is CN(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1.
What is the InChIKey of (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is OHLDJJXRTLZQSU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1.
What are the key properties of (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide?
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 15604796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).