2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal

C20H17F3N4O3 — CID 174592126

IUPAC2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal
SMILESCC(C=O)c1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17F3N4O3/c1-12(11-28)14-4-7-17(18(8-14)27(29)30)24-9-15-10-25-26-19(15)13-2-5-16(6-3-13)20(21,22)23/h2-8,10-12,24H,9H2,1H3,(H,25,26)
InChIKeyTWDMYDZMYJLTEQ-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.92
Rot. Bonds7

About 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal

2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal (PubChem CID 174592126) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal.

Molecular Properties

Compound Name2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal
PubChem CID174592126
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal
SMILESCC(C=O)c1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17F3N4O3/c1-12(11-28)14-4-7-17(18(8-14)27(29)30)24-9-15-10-25-26-19(15)13-2-5-16(6-3-13)20(21,22)23/h2-8,10-12,24H,9H2,1H3,(H,25,26)
InChIKeyTWDMYDZMYJLTEQ-UHFFFAOYSA-N
XLogP4.92
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721703
4-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68723068
4,6-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-2-amine
CID 68723469
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530294
2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79490632
N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 31663943
2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43785499
2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
CID 150644469
5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
CID 2781846
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014
2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid
CID 122047080

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal?
The IUPAC name of 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal (CID 174592126) is 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal.
What is the SMILES notation for 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal?
The canonical SMILES for 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal is CC(C=O)c1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal?
The InChIKey is TWDMYDZMYJLTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-12(11-28)14-4-7-17(18(8-14)27(29)30)24-9-15-10-25-26-19(15)13-2-5-16(6-3-13)20(21,22)23/h2-8,10-12,24H,9H2,1H3,(H,25,26).
What are the key properties of 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal?
2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal has a molecular weight of 418.38 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]propanal is sourced from PubChem (CID 174592126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).