ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate

C26H32N4O4 — CID 58842857

IUPACethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C26H32N4O4/c1-6-34-24(31)15-10-18-8-7-9-20(16-18)30-23(17-22(29-30)26(2,3)4)28-25(32)27-19-11-13-21(33-5)14-12-19/h7-9,11-14,16-17H,6,10,15H2,1-5H3,(H2,27,28,32)
InChIKeyJNQODDHRTJWVHA-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.32
Rot. Bonds8

About ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate

ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate (PubChem CID 58842857) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
PubChem CID58842857
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Nameethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C26H32N4O4/c1-6-34-24(31)15-10-18-8-7-9-20(16-18)30-23(17-22(29-30)26(2,3)4)28-25(32)27-19-11-13-21(33-5)14-12-19/h7-9,11-14,16-17H,6,10,15H2,1-5H3,(H2,27,28,32)
InChIKeyJNQODDHRTJWVHA-UHFFFAOYSA-N
XLogP5.32
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58851631
ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene
CID 158166522
3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid
CID 18449885
1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea
CID 58851662
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 3943459
N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde
CID 143177004
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea
CID 11720866
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 18449847
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]pentanamide
CID 46114373
1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 11563076
ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate
CID 77257582

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate (CID 58842857) is ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate is CCOC(=O)CCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate?
The InChIKey is JNQODDHRTJWVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-6-34-24(31)15-10-18-8-7-9-20(16-18)30-23(17-22(29-30)26(2,3)4)28-25(32)27-19-11-13-21(33-5)14-12-19/h7-9,11-14,16-17H,6,10,15H2,1-5H3,(H2,27,28,32).
What are the key properties of ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate?
ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate has a molecular weight of 464.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 58842857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).