ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate

C21H22N4O4 — CID 47042107

IUPACethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)NCc3ccc(OC)cc3)c2)n1
InChIInChI=1S/C21H22N4O4/c1-3-29-20(26)19-11-12-25(24-19)17-6-4-5-16(13-17)23-21(27)22-14-15-7-9-18(28-2)10-8-15/h4-13H,3,14H2,1-2H3,(H2,22,23,27)
InChIKeyNCQVIEDLAHPKSU-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.38
Rot. Bonds7

About ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate (PubChem CID 47042107) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
PubChem CID47042107
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)NCc3ccc(OC)cc3)c2)n1
InChIInChI=1S/C21H22N4O4/c1-3-29-20(26)19-11-12-25(24-19)17-6-4-5-16(13-17)23-21(27)22-14-15-7-9-18(28-2)10-8-15/h4-13H,3,14H2,1-2H3,(H2,22,23,27)
InChIKeyNCQVIEDLAHPKSU-UHFFFAOYSA-N
XLogP3.38
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate (CID 47042107) is ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)NCc3ccc(OC)cc3)c2)n1.
What is the InChIKey of ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
The InChIKey is NCQVIEDLAHPKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-29-20(26)19-11-12-25(24-19)17-6-4-5-16(13-17)23-21(27)22-14-15-7-9-18(28-2)10-8-15/h4-13H,3,14H2,1-2H3,(H2,22,23,27).
What are the key properties of ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 47042107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).