methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate

C14H17FN4O2 — CID 102809042

IUPACmethyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCNc1nn(Cc2ccc(F)cc2)c(N)c1C(=O)OC
InChIInChI=1S/C14H17FN4O2/c1-3-17-13-11(14(20)21-2)12(16)19(18-13)8-9-4-6-10(15)7-5-9/h4-7H,3,8,16H2,1-2H3,(H,17,18)
InChIKeyHQLLQJVKQNFDMI-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.87
Rot. Bonds5

About methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate

methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 102809042) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID102809042
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Namemethyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCNc1nn(Cc2ccc(F)cc2)c(N)c1C(=O)OC
InChIInChI=1S/C14H17FN4O2/c1-3-17-13-11(14(20)21-2)12(16)19(18-13)8-9-4-6-10(15)7-5-9/h4-7H,3,8,16H2,1-2H3,(H,17,18)
InChIKeyHQLLQJVKQNFDMI-UHFFFAOYSA-N
XLogP1.87
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate (CID 102809042) is methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate is CCNc1nn(Cc2ccc(F)cc2)c(N)c1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is HQLLQJVKQNFDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-3-17-13-11(14(20)21-2)12(16)19(18-13)8-9-4-6-10(15)7-5-9/h4-7H,3,8,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate?
methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 102809042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).