ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate

C26H27Cl2N7O3 — CID 56672010

IUPACethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(CC)c(C(=O)NC(C)(C)c3nnnn3C)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H27Cl2N7O3/c1-6-18-21(23(36)29-26(3,4)25-30-32-33-34(25)5)31-35(20-13-12-17(27)14-19(20)28)22(18)15-8-10-16(11-9-15)24(37)38-7-2/h8-14H,6-7H2,1-5H3,(H,29,36)
InChIKeyNCYJNUXJQFKCNT-UHFFFAOYSA-N
MW556.45 g/mol
LogP4.77
Rot. Bonds8

About ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate

ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate (PubChem CID 56672010) has the molecular formula C26H27Cl2N7O3 and a molecular weight of 556.45 g/mol. Its IUPAC name is ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate
PubChem CID56672010
Molecular FormulaC26H27Cl2N7O3
Molecular Weight556.45 g/mol
Exact Mass555.16
IUPAC Nameethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(CC)c(C(=O)NC(C)(C)c3nnnn3C)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H27Cl2N7O3/c1-6-18-21(23(36)29-26(3,4)25-30-32-33-34(25)5)31-35(20-13-12-17(27)14-19(20)28)22(18)15-8-10-16(11-9-15)24(37)38-7-2/h8-14H,6-7H2,1-5H3,(H,29,36)
InChIKeyNCYJNUXJQFKCNT-UHFFFAOYSA-N
XLogP4.77
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate (CID 56672010) is ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(-c2c(CC)c(C(=O)NC(C)(C)c3nnnn3C)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate?
The InChIKey is NCYJNUXJQFKCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O3/c1-6-18-21(23(36)29-26(3,4)25-30-32-33-34(25)5)31-35(20-13-12-17(27)14-19(20)28)22(18)15-8-10-16(11-9-15)24(37)38-7-2/h8-14H,6-7H2,1-5H3,(H,29,36).
What are the key properties of ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate?
ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate has a molecular weight of 556.45 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]benzoate is sourced from PubChem (CID 56672010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).