ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate

C31H32ClN3O4 — CID 154192215

IUPACethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C2(c3cnn(C)c3NC(=O)OC(C)c3ccccc3Cl)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C31H32ClN3O4/c1-4-38-28(36)31(18-19-31)30(16-14-23(15-17-30)22-10-6-5-7-11-22)25-20-33-35(3)27(25)34-29(37)39-21(2)24-12-8-9-13-26(24)32/h5-16,20-21H,4,17-19H2,1-3H3,(H,34,37)
InChIKeyUJKDNFFGRPHPEZ-UHFFFAOYSA-N
MW546.07 g/mol
LogP7.01
Rot. Bonds8

About ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate

ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate (PubChem CID 154192215) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate
PubChem CID154192215
Molecular FormulaC31H32ClN3O4
Molecular Weight546.07 g/mol
Exact Mass545.21
IUPAC Nameethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C2(c3cnn(C)c3NC(=O)OC(C)c3ccccc3Cl)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C31H32ClN3O4/c1-4-38-28(36)31(18-19-31)30(16-14-23(15-17-30)22-10-6-5-7-11-22)25-20-33-35(3)27(25)34-29(37)39-21(2)24-12-8-9-13-26(24)32/h5-16,20-21H,4,17-19H2,1-3H3,(H,34,37)
InChIKeyUJKDNFFGRPHPEZ-UHFFFAOYSA-N
XLogP7.01
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate (CID 154192215) is ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(C2(c3cnn(C)c3NC(=O)OC(C)c3ccccc3Cl)C=CC(c3ccccc3)=CC2)CC1.
What is the InChIKey of ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate?
The InChIKey is UJKDNFFGRPHPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-4-38-28(36)31(18-19-31)30(16-14-23(15-17-30)22-10-6-5-7-11-22)25-20-33-35(3)27(25)34-29(37)39-21(2)24-12-8-9-13-26(24)32/h5-16,20-21H,4,17-19H2,1-3H3,(H,34,37).
What are the key properties of ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate?
ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate has a molecular weight of 546.07 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 154192215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).