2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde

C17H17ClF3N5O3 — CID 87585980

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H17ClF3N5O3/c1-11-15(18)16(17(19,20)21)22-25(11)14(10-27)24-8-6-23(7-9-24)12-2-4-13(5-3-12)26(28)29/h2-5,10,14H,6-9H2,1H3
InChIKeyJAZRQZZPRZJHKJ-UHFFFAOYSA-N
MW431.80 g/mol
LogP3.29
Rot. Bonds5

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87585980) has the molecular formula C17H17ClF3N5O3 and a molecular weight of 431.80 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde
PubChem CID87585980
Molecular FormulaC17H17ClF3N5O3
Molecular Weight431.80 g/mol
Exact Mass431.10
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H17ClF3N5O3/c1-11-15(18)16(17(19,20)21)22-25(11)14(10-27)24-8-6-23(7-9-24)12-2-4-13(5-3-12)26(28)29/h2-5,10,14H,6-9H2,1H3
InChIKeyJAZRQZZPRZJHKJ-UHFFFAOYSA-N
XLogP3.29
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87649982
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87951835
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 110281475
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
CID 174598577
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
CID 19532052
5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 66020715
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde
CID 87812708
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone
CID 21071093
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetaldehyde
CID 87649611
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide
CID 19531941
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde (CID 87585980) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde is Cc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde?
The InChIKey is JAZRQZZPRZJHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O3/c1-11-15(18)16(17(19,20)21)22-25(11)14(10-27)24-8-6-23(7-9-24)12-2-4-13(5-3-12)26(28)29/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 431.80 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87585980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).