N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide

C20H26F3N5O2 — CID 145195163

IUPACN-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide
SMILESCc1c(CO)nn(C(c2ccc(C(F)F)c(F)c2)C(C)C)c1/N=C(\NC=O)N(C)C
InChIInChI=1S/C20H26F3N5O2/c1-11(2)17(13-6-7-14(18(22)23)15(21)8-13)28-19(12(3)16(9-29)26-28)25-20(24-10-30)27(4)5/h6-8,10-11,17-18,29H,9H2,1-5H3,(H,24,25,30)
InChIKeyUONLJVIPGOVONW-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.30
Rot. Bonds7

About N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide

N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide (PubChem CID 145195163) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide.

Molecular Properties

Compound NameN-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide
PubChem CID145195163
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC NameN-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide
SMILESCc1c(CO)nn(C(c2ccc(C(F)F)c(F)c2)C(C)C)c1/N=C(\NC=O)N(C)C
InChIInChI=1S/C20H26F3N5O2/c1-11(2)17(13-6-7-14(18(22)23)15(21)8-13)28-19(12(3)16(9-29)26-28)25-20(24-10-30)27(4)5/h6-8,10-11,17-18,29H,9H2,1-5H3,(H,24,25,30)
InChIKeyUONLJVIPGOVONW-UHFFFAOYSA-N
XLogP3.30
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135567412
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106450
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106839
PDE2 inhibitor 4
CID 137106900
US10323022, Example 132
CID 71041069
US10323022, Example 165
CID 118128399
[5-(4-Methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol
CID 5140809
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 45821208
1-(2,5-Dimethylpyrazol-3-yl)-3-[2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 51080201
1-(2,5-Dimethylpyrazol-3-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 51080208
2-[[5-(Dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 51104710
2-[[5-(Dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]-1-(2-fluorophenyl)ethanol
CID 51105203

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide?
The IUPAC name of N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide (CID 145195163) is N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide.
What is the SMILES notation for N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide?
The canonical SMILES for N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide is Cc1c(CO)nn(C(c2ccc(C(F)F)c(F)c2)C(C)C)c1/N=C(\NC=O)N(C)C.
What is the InChIKey of N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide?
The InChIKey is UONLJVIPGOVONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-11(2)17(13-6-7-14(18(22)23)15(21)8-13)28-19(12(3)16(9-29)26-28)25-20(24-10-30)27(4)5/h6-8,10-11,17-18,29H,9H2,1-5H3,(H,24,25,30).
What are the key properties of N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide?
N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide has a molecular weight of 425.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide is sourced from PubChem (CID 145195163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).