tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate

C21H29N5O6S — CID 25029299

IUPACtert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C21H29N5O6S/c1-5-13-8-21(13,18(28)25-33(30,31)14-6-7-14)23-17(27)15-11-26(19(29)32-20(2,3)4)10-12-9-22-24-16(12)15/h5,9,13-15H,1,6-8,10-11H2,2-4H3,(H,22,24)(H,23,27)(H,25,28)/t13-,15?,21-/m1/s1
InChIKeyPRNMXAUFLILOSQ-YZJSNBHJSA-N
MW479.56 g/mol
LogP0.91
Rot. Bonds6

About tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 25029299) has the molecular formula C21H29N5O6S and a molecular weight of 479.56 g/mol. Its IUPAC name is tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID25029299
Molecular FormulaC21H29N5O6S
Molecular Weight479.56 g/mol
Exact Mass479.18
IUPAC Nametert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C21H29N5O6S/c1-5-13-8-21(13,18(28)25-33(30,31)14-6-7-14)23-17(27)15-11-26(19(29)32-20(2,3)4)10-12-9-22-24-16(12)15/h5,9,13-15H,1,6-8,10-11H2,2-4H3,(H,22,24)(H,23,27)(H,25,28)/t13-,15?,21-/m1/s1
InChIKeyPRNMXAUFLILOSQ-YZJSNBHJSA-N
XLogP0.91
TPSA150.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 25029299) is tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is PRNMXAUFLILOSQ-YZJSNBHJSA-N. The full InChI is InChI=1S/C21H29N5O6S/c1-5-13-8-21(13,18(28)25-33(30,31)14-6-7-14)23-17(27)15-11-26(19(29)32-20(2,3)4)10-12-9-22-24-16(12)15/h5,9,13-15H,1,6-8,10-11H2,2-4H3,(H,22,24)(H,23,27)(H,25,28)/t13-,15?,21-/m1/s1.
What are the key properties of tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 25029299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).