N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide

C17H17F5N4O3 — CID 155149643

IUPACN-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide
SMILESCc1c(CO)nn(C(C)c2ccc(C(F)(F)C(F)(F)F)cc2)c1NC(=O)NC=O
InChIInChI=1S/C17H17F5N4O3/c1-9-13(7-27)25-26(14(9)24-15(29)23-8-28)10(2)11-3-5-12(6-4-11)16(18,19)17(20,21)22/h3-6,8,10,27H,7H2,1-2H3,(H2,23,24,28,29)
InChIKeyPYAIIZVUPWCDJT-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.23
Rot. Bonds6

About N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide

N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide (PubChem CID 155149643) has the molecular formula C17H17F5N4O3 and a molecular weight of 420.34 g/mol. Its IUPAC name is N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide
PubChem CID155149643
Molecular FormulaC17H17F5N4O3
Molecular Weight420.34 g/mol
Exact Mass420.12
IUPAC NameN-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide
SMILESCc1c(CO)nn(C(C)c2ccc(C(F)(F)C(F)(F)F)cc2)c1NC(=O)NC=O
InChIInChI=1S/C17H17F5N4O3/c1-9-13(7-27)25-26(14(9)24-15(29)23-8-28)10(2)11-3-5-12(6-4-11)16(18,19)17(20,21)22/h3-6,8,10,27H,7H2,1-2H3,(H2,23,24,28,29)
InChIKeyPYAIIZVUPWCDJT-UHFFFAOYSA-N
XLogP3.23
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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
[5-(4-Methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol
CID 5140809
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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)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]-2-fluorophenyl]methanol
CID 53583055
N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-N'-[4-(hydroxymethyl)benzyl]urea
CID 72923189
1-(3-ethyl-1-methylpyrazol-5-yl)-3-[(3S)-3-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]-4-hydroxybutyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide?
The IUPAC name of N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide (CID 155149643) is N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide?
The canonical SMILES for N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide is Cc1c(CO)nn(C(C)c2ccc(C(F)(F)C(F)(F)F)cc2)c1NC(=O)NC=O.
What is the InChIKey of N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide?
The InChIKey is PYAIIZVUPWCDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4O3/c1-9-13(7-27)25-26(14(9)24-15(29)23-8-28)10(2)11-3-5-12(6-4-11)16(18,19)17(20,21)22/h3-6,8,10,27H,7H2,1-2H3,(H2,23,24,28,29).
What are the key properties of N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide?
N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide has a molecular weight of 420.34 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-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide is sourced from PubChem (CID 155149643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).