ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate

C19H25N5O5S — CID 51116612

IUPACethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)N3CCN(S(C)(=O)=O)CC3)c2)c1C
InChIInChI=1S/C19H25N5O5S/c1-4-29-18(25)17-13-20-24(14(17)2)16-7-5-6-15(12-16)21-19(26)22-8-10-23(11-9-22)30(3,27)28/h5-7,12-13H,4,8-11H2,1-3H3,(H,21,26)
InChIKeyBGTQOTFCWXMWHH-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.47
Rot. Bonds5

About ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate (PubChem CID 51116612) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate
PubChem CID51116612
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC Nameethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)N3CCN(S(C)(=O)=O)CC3)c2)c1C
InChIInChI=1S/C19H25N5O5S/c1-4-29-18(25)17-13-20-24(14(17)2)16-7-5-6-15(12-16)21-19(26)22-8-10-23(11-9-22)30(3,27)28/h5-7,12-13H,4,8-11H2,1-3H3,(H,21,26)
InChIKeyBGTQOTFCWXMWHH-UHFFFAOYSA-N
XLogP1.47
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate (CID 51116612) is ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)N3CCN(S(C)(=O)=O)CC3)c2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate?
The InChIKey is BGTQOTFCWXMWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S/c1-4-29-18(25)17-13-20-24(14(17)2)16-7-5-6-15(12-16)21-19(26)22-8-10-23(11-9-22)30(3,27)28/h5-7,12-13H,4,8-11H2,1-3H3,(H,21,26).
What are the key properties of ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 51116612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).