4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C18H21BrF2N4O — CID 56562602

IUPAC4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC2CCN(c3ccc(F)c(F)c3)C2)c1Br
InChIInChI=1S/C18H21BrF2N4O/c1-10(2)16-15(19)17(24-23-16)18(26)22-8-11-5-6-25(9-11)12-3-4-13(20)14(21)7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyVYSPXWCIGPLSHW-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.83
Rot. Bonds5

About 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56562602) has the molecular formula C18H21BrF2N4O and a molecular weight of 427.29 g/mol. Its IUPAC name is 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56562602
Molecular FormulaC18H21BrF2N4O
Molecular Weight427.29 g/mol
Exact Mass426.09
IUPAC Name4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC2CCN(c3ccc(F)c(F)c3)C2)c1Br
InChIInChI=1S/C18H21BrF2N4O/c1-10(2)16-15(19)17(24-23-16)18(26)22-8-11-5-6-25(9-11)12-3-4-13(20)14(21)7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyVYSPXWCIGPLSHW-UHFFFAOYSA-N
XLogP3.83
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 95254448
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 86848786
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564835
N-[(1-benzylpiperidin-3-yl)methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562636
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 52508272
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 56513994

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56562602) is 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCC2CCN(c3ccc(F)c(F)c3)C2)c1Br.
What is the InChIKey of 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is VYSPXWCIGPLSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF2N4O/c1-10(2)16-15(19)17(24-23-16)18(26)22-8-11-5-6-25(9-11)12-3-4-13(20)14(21)7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 427.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56562602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).