ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate

C20H20N4O3 — CID 97359534

IUPACethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)/C=C\c2cnn(-c3ccccc3)c2)cn1C
InChIInChI=1S/C20H20N4O3/c1-3-27-20(26)18-11-16(14-23(18)2)22-19(25)10-9-15-12-21-24(13-15)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,22,25)/b10-9-
InChIKeyLKFBEROAIYWGDR-KTKRTIGZSA-N
MW364.41 g/mol
LogP3.04
Rot. Bonds6

About ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate

ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate (PubChem CID 97359534) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate
PubChem CID97359534
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Nameethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)/C=C\c2cnn(-c3ccccc3)c2)cn1C
InChIInChI=1S/C20H20N4O3/c1-3-27-20(26)18-11-16(14-23(18)2)22-19(25)10-9-15-12-21-24(13-15)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,22,25)/b10-9-
InChIKeyLKFBEROAIYWGDR-KTKRTIGZSA-N
XLogP3.04
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46615951
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 26694596
(E)-N-(3-methyl-4-pyridin-3-yloxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 60581339
(E)-N-(3-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9070905
(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9092068
(E)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55864211
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate (CID 97359534) is ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)/C=C\c2cnn(-c3ccccc3)c2)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate?
The InChIKey is LKFBEROAIYWGDR-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-27-20(26)18-11-16(14-23(18)2)22-19(25)10-9-15-12-21-24(13-15)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,22,25)/b10-9-.
What are the key properties of ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate?
ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 97359534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).