methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate

C11H10ClN3O2 — CID 82087785

IUPACmethyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(N)c1-c1ccccc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-17-11(16)9-8(10(13)15-14-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H3,13,14,15)
InChIKeyBJAVIBRVBYUCBI-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.10
Rot. Bonds2

About methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate

methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 82087785) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID82087785
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Namemethyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(N)c1-c1ccccc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-17-11(16)9-8(10(13)15-14-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H3,13,14,15)
InChIKeyBJAVIBRVBYUCBI-UHFFFAOYSA-N
XLogP2.10
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate (CID 82087785) is methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]nc(N)c1-c1ccccc1Cl.
What is the InChIKey of methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is BJAVIBRVBYUCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-17-11(16)9-8(10(13)15-14-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H3,13,14,15).
What are the key properties of methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate?
methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 82087785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).