ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate

C23H29N5O5S — CID 137310314

IUPACethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(C)S(=O)(=O)c1ccc(Nc2nn(CC3CC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H29N5O5S/c1-5-33-22(30)23(2,3)27(4)34(31,32)17-10-8-16(9-11-17)25-20-19-18(12-13-24-21(19)29)28(26-20)14-15-6-7-15/h8-13,15H,5-7,14H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyKYVJGSGMPIFDCK-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.84
Rot. Bonds9

About ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate

ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 137310314) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
PubChem CID137310314
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Nameethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(C)S(=O)(=O)c1ccc(Nc2nn(CC3CC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H29N5O5S/c1-5-33-22(30)23(2,3)27(4)34(31,32)17-10-8-16(9-11-17)25-20-19-18(12-13-24-21(19)29)28(26-20)14-15-6-7-15/h8-13,15H,5-7,14H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyKYVJGSGMPIFDCK-UHFFFAOYSA-N
XLogP2.84
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate (CID 137310314) is ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(C)S(=O)(=O)c1ccc(Nc2nn(CC3CC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate?
The InChIKey is KYVJGSGMPIFDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-5-33-22(30)23(2,3)27(4)34(31,32)17-10-8-16(9-11-17)25-20-19-18(12-13-24-21(19)29)28(26-20)14-15-6-7-15/h8-13,15H,5-7,14H2,1-4H3,(H,24,29)(H,25,26).
What are the key properties of ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate?
ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 487.58 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 137310314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).