ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate

C25H28Cl2N4O3 — CID 58851631

IUPACethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C25H28Cl2N4O3/c1-5-34-22(32)13-12-16-8-6-9-17(14-16)31-21(15-20(30-31)25(2,3)4)29-24(33)28-19-11-7-10-18(26)23(19)27/h6-11,14-15H,5,12-13H2,1-4H3,(H2,28,29,33)
InChIKeyXNWOGWQEALAIPN-UHFFFAOYSA-N
MW503.43 g/mol
LogP6.62
Rot. Bonds7

About ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate

ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate (PubChem CID 58851631) has the molecular formula C25H28Cl2N4O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
PubChem CID58851631
Molecular FormulaC25H28Cl2N4O3
Molecular Weight503.43 g/mol
Exact Mass502.15
IUPAC Nameethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C25H28Cl2N4O3/c1-5-34-22(32)13-12-16-8-6-9-17(14-16)31-21(15-20(30-31)25(2,3)4)29-24(33)28-19-11-7-10-18(26)23(19)27/h6-11,14-15H,5,12-13H2,1-4H3,(H2,28,29,33)
InChIKeyXNWOGWQEALAIPN-UHFFFAOYSA-N
XLogP6.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58842857
3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid
CID 18449885
1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 24968751
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 11720684
ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene
CID 158166522
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 69295198
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
CID 142921294
1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 58851707
tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67271598
tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67272458
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid
CID 58842920

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate (CID 58851631) is ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate is CCOC(=O)CCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1.
What is the InChIKey of ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate?
The InChIKey is XNWOGWQEALAIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O3/c1-5-34-22(32)13-12-16-8-6-9-17(14-16)31-21(15-20(30-31)25(2,3)4)29-24(33)28-19-11-7-10-18(26)23(19)27/h6-11,14-15H,5,12-13H2,1-4H3,(H2,28,29,33).
What are the key properties of ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate?
ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate has a molecular weight of 503.43 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 58851631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).