ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate

C13H18N2O4 — CID 81497893

IUPACethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C/C=C(/CC)C(=O)OC)c1
InChIInChI=1S/C13H18N2O4/c1-4-10(12(16)18-3)6-7-15-9-11(8-14-15)13(17)19-5-2/h6,8-9H,4-5,7H2,1-3H3/b10-6-
InChIKeySQXRWOXRVQXNSD-POHAHGRESA-N
MW266.30 g/mol
LogP1.57
Rot. Bonds6

About ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate

ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate (PubChem CID 81497893) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate
PubChem CID81497893
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C/C=C(/CC)C(=O)OC)c1
InChIInChI=1S/C13H18N2O4/c1-4-10(12(16)18-3)6-7-15-9-11(8-14-15)13(17)19-5-2/h6,8-9H,4-5,7H2,1-3H3/b10-6-
InChIKeySQXRWOXRVQXNSD-POHAHGRESA-N
XLogP1.57
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-bromopyrazol-1-yl)-2-ethylbut-2-enoate
CID 77101065
methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate
CID 77101183
methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate
CID 77075936
ethyl 1-hept-6-enylpyrazole-4-carboxylate
CID 107007566
ethyl 1-[3-(dimethylamino)propyl]pyrazole-4-carboxylate
CID 114525727
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 81499103
ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate
CID 103034259
ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
CID 114472889
ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71756324
ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
ethyl 1-(2-piperidin-1-ylethyl)pyrazole-4-carboxylate
CID 79003972

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate (CID 81497893) is ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C/C=C(/CC)C(=O)OC)c1.
What is the InChIKey of ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate?
The InChIKey is SQXRWOXRVQXNSD-POHAHGRESA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-10(12(16)18-3)6-7-15-9-11(8-14-15)13(17)19-5-2/h6,8-9H,4-5,7H2,1-3H3/b10-6-.
What are the key properties of ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate?
ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate is sourced from PubChem (CID 81497893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).