[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C22H19ClF3N5O3 — CID 31976775

IUPAC[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClF3N5O3/c1-14-18(13-27-30(14)17-4-2-3-16(23)12-17)21(32)29-9-7-28(8-10-29)19-6-5-15(22(24,25)26)11-20(19)31(33)34/h2-6,11-13H,7-10H2,1H3
InChIKeyPRFQDMPRTINGDP-UHFFFAOYSA-N
MW493.87 g/mol
LogP4.72
Rot. Bonds4

About [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 31976775) has the molecular formula C22H19ClF3N5O3 and a molecular weight of 493.87 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID31976775
Molecular FormulaC22H19ClF3N5O3
Molecular Weight493.87 g/mol
Exact Mass493.11
IUPAC Name[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClF3N5O3/c1-14-18(13-27-30(14)17-4-2-3-16(23)12-17)21(32)29-9-7-28(8-10-29)19-6-5-15(22(24,25)26)11-20(19)31(33)34/h2-6,11-13H,7-10H2,1H3
InChIKeyPRFQDMPRTINGDP-UHFFFAOYSA-N
XLogP4.72
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 31901098
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 112810065
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
(2-hydroxyphenyl)-[4-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55645976
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 60550718
(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30725770
(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30699063
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 31976775) is [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is PRFQDMPRTINGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3/c1-14-18(13-27-30(14)17-4-2-3-16(23)12-17)21(32)29-9-7-28(8-10-29)19-6-5-15(22(24,25)26)11-20(19)31(33)34/h2-6,11-13H,7-10H2,1H3.
What are the key properties of [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 493.87 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 31976775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).