N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

C21H22F2N4O2 — CID 118560394

IUPACN-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)F)cc3)n2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-26(2)17-7-3-15(4-8-17)13-20(28)24-19-11-12-27(25-19)14-16-5-9-18(10-6-16)29-21(22)23/h3-12,21H,13-14H2,1-2H3,(H,24,25,28)
InChIKeyKEVRFMSQVMILBS-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.78
Rot. Bonds8

About N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 118560394) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
PubChem CID118560394
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC NameN-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)F)cc3)n2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-26(2)17-7-3-15(4-8-17)13-20(28)24-19-11-12-27(25-19)14-16-5-9-18(10-6-16)29-21(22)23/h3-12,21H,13-14H2,1-2H3,(H,24,25,28)
InChIKeyKEVRFMSQVMILBS-UHFFFAOYSA-N
XLogP3.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560290
2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
CID 118560399
4-methoxy-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869417
N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-5-(3-(trifluoromethyl)benzamido)benzamide
CID 52939107
N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-5-(3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamido)benzamide
CID 53317057
2-[4-(dimethylamino)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 118560472
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide
CID 118560543
2-[4-(3,3-difluorocyclobutyl)oxyphenyl]-N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 118560613
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(trifluoromethoxy)phenyl]acetamide
CID 126740610
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide
CID 126740650
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide
CID 126740697
1-(2-fluorophenyl)-N-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 134588919

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (CID 118560394) is N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)F)cc3)n2)cc1.
What is the InChIKey of N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is KEVRFMSQVMILBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-26(2)17-7-3-15(4-8-17)13-20(28)24-19-11-12-27(25-19)14-16-5-9-18(10-6-16)29-21(22)23/h3-12,21H,13-14H2,1-2H3,(H,24,25,28).
What are the key properties of N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 400.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 118560394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).