cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate

C19H22ClN5O4S — CID 90878375

IUPACcyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate
SMILESCc1nn(C)c(-n2ccc3cc(Cl)cnc32)c1CCS(=O)(=O)OC(=O)NCC1CC1
InChIInChI=1S/C19H22ClN5O4S/c1-12-16(6-8-30(27,28)29-19(26)22-10-13-3-4-13)18(24(2)23-12)25-7-5-14-9-15(20)11-21-17(14)25/h5,7,9,11,13H,3-4,6,8,10H2,1-2H3,(H,22,26)
InChIKeyXAQAGFHXWNXYGS-UHFFFAOYSA-N
MW451.94 g/mol
LogP2.73
Rot. Bonds7

About cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate

cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate (PubChem CID 90878375) has the molecular formula C19H22ClN5O4S and a molecular weight of 451.94 g/mol. Its IUPAC name is cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate.

Molecular Properties

Compound Namecyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate
PubChem CID90878375
Molecular FormulaC19H22ClN5O4S
Molecular Weight451.94 g/mol
Exact Mass451.11
IUPAC Namecyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate
SMILESCc1nn(C)c(-n2ccc3cc(Cl)cnc32)c1CCS(=O)(=O)OC(=O)NCC1CC1
InChIInChI=1S/C19H22ClN5O4S/c1-12-16(6-8-30(27,28)29-19(26)22-10-13-3-4-13)18(24(2)23-12)25-7-5-14-9-15(20)11-21-17(14)25/h5,7,9,11,13H,3-4,6,8,10H2,1-2H3,(H,22,26)
InChIKeyXAQAGFHXWNXYGS-UHFFFAOYSA-N
XLogP2.73
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate?
The IUPAC name of cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate (CID 90878375) is cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate.
What is the SMILES notation for cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate?
The canonical SMILES for cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate is Cc1nn(C)c(-n2ccc3cc(Cl)cnc32)c1CCS(=O)(=O)OC(=O)NCC1CC1.
What is the InChIKey of cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate?
The InChIKey is XAQAGFHXWNXYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4S/c1-12-16(6-8-30(27,28)29-19(26)22-10-13-3-4-13)18(24(2)23-12)25-7-5-14-9-15(20)11-21-17(14)25/h5,7,9,11,13H,3-4,6,8,10H2,1-2H3,(H,22,26).
What are the key properties of cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate?
cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate has a molecular weight of 451.94 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate is sourced from PubChem (CID 90878375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).