N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide

C17H23F2N5O3 — CID 167795202

IUPACN-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide
SMILESCC(F)(F)CC(=O)N1CCN(C(=O)C(=O)NCC2CC2)CC1c1cn[nH]c1
InChIInChI=1S/C17H23F2N5O3/c1-17(18,19)6-14(25)24-5-4-23(10-13(24)12-8-21-22-9-12)16(27)15(26)20-7-11-2-3-11/h8-9,11,13H,2-7,10H2,1H3,(H,20,26)(H,21,22)
InChIKeyHURNKALWWWCFJI-UHFFFAOYSA-N
MW383.40 g/mol
LogP0.69
Rot. Bonds5

About N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide

N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 167795202) has the molecular formula C17H23F2N5O3 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide
PubChem CID167795202
Molecular FormulaC17H23F2N5O3
Molecular Weight383.40 g/mol
Exact Mass383.18
IUPAC NameN-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide
SMILESCC(F)(F)CC(=O)N1CCN(C(=O)C(=O)NCC2CC2)CC1c1cn[nH]c1
InChIInChI=1S/C17H23F2N5O3/c1-17(18,19)6-14(25)24-5-4-23(10-13(24)12-8-21-22-9-12)16(27)15(26)20-7-11-2-3-11/h8-9,11,13H,2-7,10H2,1H3,(H,20,26)(H,21,22)
InChIKeyHURNKALWWWCFJI-UHFFFAOYSA-N
XLogP0.69
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-(1H-pyrazol-4-yl)piperazin-2-one dihydrochloride
CID 165455541
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 121535442
6-(1H-Pyrazol-4-yl)piperazin-2-one
CID 139343789
(1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899488
5-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 103856082
4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
CID 103856494
3,3,3-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 103856620
2-amino-3,3,3-trifluoro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 106212822
3,3,3-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)propanamide
CID 106217629
N-[1-(1H-pyrazol-4-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 113339606
4,4-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 120955235
(2R)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 124624513

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide (CID 167795202) is N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide is CC(F)(F)CC(=O)N1CCN(C(=O)C(=O)NCC2CC2)CC1c1cn[nH]c1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is HURNKALWWWCFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O3/c1-17(18,19)6-14(25)24-5-4-23(10-13(24)12-8-21-22-9-12)16(27)15(26)20-7-11-2-3-11/h8-9,11,13H,2-7,10H2,1H3,(H,20,26)(H,21,22).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide?
N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 383.40 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 167795202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).