(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid

C18H18ClF3N2O4 — CID 174548635

IUPAC(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid
SMILESCOCOc1cc(CC/C=C/C(=O)O)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H18ClF3N2O4/c1-27-11-28-16-9-14(4-2-3-5-17(25)26)24(23-16)10-12-6-7-13(8-15(12)19)18(20,21)22/h3,5-9H,2,4,10-11H2,1H3,(H,25,26)/b5-3+
InChIKeyNUMDNIUVLVSYSR-HWKANZROSA-N
MW418.80 g/mol
LogP4.16
Rot. Bonds9

About (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid

(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid (PubChem CID 174548635) has the molecular formula C18H18ClF3N2O4 and a molecular weight of 418.80 g/mol. Its IUPAC name is (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid
PubChem CID174548635
Molecular FormulaC18H18ClF3N2O4
Molecular Weight418.80 g/mol
Exact Mass418.09
IUPAC Name(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid
SMILESCOCOc1cc(CC/C=C/C(=O)O)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H18ClF3N2O4/c1-27-11-28-16-9-14(4-2-3-5-17(25)26)24(23-16)10-12-6-7-13(8-15(12)19)18(20,21)22/h3,5-9H,2,4,10-11H2,1H3,(H,25,26)/b5-3+
InChIKeyNUMDNIUVLVSYSR-HWKANZROSA-N
XLogP4.16
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
CID 68551880
ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate
CID 90712211
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
CID 68550285
(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide
CID 141168612
tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate
CID 86617776
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide
CID 57398548
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549908
carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate
CID 173139766
2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
CID 11711124
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 2781729

Frequently Asked Questions

What is the IUPAC name of (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid?
The IUPAC name of (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid (CID 174548635) is (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid?
The canonical SMILES for (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid is COCOc1cc(CC/C=C/C(=O)O)n(Cc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid?
The InChIKey is NUMDNIUVLVSYSR-HWKANZROSA-N. The full InChI is InChI=1S/C18H18ClF3N2O4/c1-27-11-28-16-9-14(4-2-3-5-17(25)26)24(23-16)10-12-6-7-13(8-15(12)19)18(20,21)22/h3,5-9H,2,4,10-11H2,1H3,(H,25,26)/b5-3+.
What are the key properties of (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid?
(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid has a molecular weight of 418.80 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid is sourced from PubChem (CID 174548635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).