ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate

C16H15BrN4O2 — CID 122522198

IUPACethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1-c1cnn(C)c1
InChIInChI=1S/C16H15BrN4O2/c1-3-23-16(22)15-14(11-8-18-20(2)9-11)10-21(19-15)13-6-4-5-12(17)7-13/h4-10H,3H2,1-2H3
InChIKeyUMNSEDCBSPNFIG-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.21
Rot. Bonds4

About ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate

ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate (PubChem CID 122522198) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate
PubChem CID122522198
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Nameethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1-c1cnn(C)c1
InChIInChI=1S/C16H15BrN4O2/c1-3-23-16(22)15-14(11-8-18-20(2)9-11)10-21(19-15)13-6-4-5-12(17)7-13/h4-10H,3H2,1-2H3
InChIKeyUMNSEDCBSPNFIG-UHFFFAOYSA-N
XLogP3.21
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate (CID 122522198) is ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)cc1-c1cnn(C)c1.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate?
The InChIKey is UMNSEDCBSPNFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-3-23-16(22)15-14(11-8-18-20(2)9-11)10-21(19-15)13-6-4-5-12(17)7-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate has a molecular weight of 375.23 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 122522198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).