N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide

C18H21F3N4O3 — CID 155149703

IUPACN-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide
SMILESCc1c(CO)nn(C(c2ccc(C(F)(F)F)cc2)C(C)C)c1NC(=O)NC=O
InChIInChI=1S/C18H21F3N4O3/c1-10(2)15(12-4-6-13(7-5-12)18(19,20)21)25-16(23-17(28)22-9-27)11(3)14(8-26)24-25/h4-7,9-10,15,26H,8H2,1-3H3,(H2,22,23,27,28)
InChIKeyCYBSRHPRUABPKI-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.23
Rot. Bonds6

About N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide

N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide (PubChem CID 155149703) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide
PubChem CID155149703
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC NameN-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide
SMILESCc1c(CO)nn(C(c2ccc(C(F)(F)F)cc2)C(C)C)c1NC(=O)NC=O
InChIInChI=1S/C18H21F3N4O3/c1-10(2)15(12-4-6-13(7-5-12)18(19,20)21)25-16(23-17(28)22-9-27)11(3)14(8-26)24-25/h4-7,9-10,15,26H,8H2,1-3H3,(H2,22,23,27,28)
InChIKeyCYBSRHPRUABPKI-UHFFFAOYSA-N
XLogP3.23
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567411
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
[4-[[[5-(Dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methylamino]methyl]-2-fluorophenyl]methanol
CID 53539635

Frequently Asked Questions

What is the IUPAC name of N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide?
The IUPAC name of N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide (CID 155149703) is N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide?
The canonical SMILES for N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide is Cc1c(CO)nn(C(c2ccc(C(F)(F)F)cc2)C(C)C)c1NC(=O)NC=O.
What is the InChIKey of N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide?
The InChIKey is CYBSRHPRUABPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-10(2)15(12-4-6-13(7-5-12)18(19,20)21)25-16(23-17(28)22-9-27)11(3)14(8-26)24-25/h4-7,9-10,15,26H,8H2,1-3H3,(H2,22,23,27,28).
What are the key properties of N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide?
N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide has a molecular weight of 398.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide is sourced from PubChem (CID 155149703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).