1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea

C19H23F3N4O3 — CID 155149777

IUPAC1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(C=O)c(CO)nn1C(c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C19H23F3N4O3/c1-18(2,3)15(11-5-7-12(8-6-11)19(20,21)22)26-16(24-17(29)23-4)13(9-27)14(10-28)25-26/h5-9,15,28H,10H2,1-4H3,(H2,23,24,29)
InChIKeyPSNQKIDHFCYUFX-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.59
Rot. Bonds5

About 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea

1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea (PubChem CID 155149777) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea
PubChem CID155149777
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(C=O)c(CO)nn1C(c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C19H23F3N4O3/c1-18(2,3)15(11-5-7-12(8-6-11)19(20,21)22)26-16(24-17(29)23-4)13(9-27)14(10-28)25-26/h5-9,15,28H,10H2,1-4H3,(H2,23,24,29)
InChIKeyPSNQKIDHFCYUFX-UHFFFAOYSA-N
XLogP3.59
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.59
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

5-amino-1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-ethylpyrazole-4-carboxamide
CID 134508383
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276418
3-[1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-1,1,2-trimethylguanidine
CID 155149749
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276462
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875027
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067312
N-methyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 44998962
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276321
[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 59645338
methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-[4-(trifluoromethyl)anilino]phenyl]propanoate
CID 71452888
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea?
The IUPAC name of 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea (CID 155149777) is 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea.
What is the SMILES notation for 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea?
The canonical SMILES for 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea is CNC(=O)Nc1c(C=O)c(CO)nn1C(c1ccc(C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea?
The InChIKey is PSNQKIDHFCYUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-18(2,3)15(11-5-7-12(8-6-11)19(20,21)22)26-16(24-17(29)23-4)13(9-27)14(10-28)25-26/h5-9,15,28H,10H2,1-4H3,(H2,23,24,29).
What are the key properties of 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea?
1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea has a molecular weight of 412.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-4-formyl-3-(hydroxymethyl)pyrazol-5-yl]-3-methylurea is sourced from PubChem (CID 155149777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).