(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C19H23ClN8O3S — CID 134542170

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cnn3c2CCC3)n1C1CC1
InChIInChI=1S/C19H23ClN8O3S/c1-11(16(31-2)17-21-8-12(20)9-22-17)32(29,30)26-19-25-24-18(28(19)13-5-6-13)14-10-23-27-7-3-4-15(14)27/h8-11,13,16H,3-7H2,1-2H3,(H,25,26)/t11-,16-/m0/s1
InChIKeyREZJUDWDRKWEMY-ZBEGNZNMSA-N
MW478.97 g/mol
LogP2.38
Rot. Bonds8

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134542170) has the molecular formula C19H23ClN8O3S and a molecular weight of 478.97 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134542170
Molecular FormulaC19H23ClN8O3S
Molecular Weight478.97 g/mol
Exact Mass478.13
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cnn3c2CCC3)n1C1CC1
InChIInChI=1S/C19H23ClN8O3S/c1-11(16(31-2)17-21-8-12(20)9-22-17)32(29,30)26-19-25-24-18(28(19)13-5-6-13)14-10-23-27-7-3-4-15(14)27/h8-11,13,16H,3-7H2,1-2H3,(H,25,26)/t11-,16-/m0/s1
InChIKeyREZJUDWDRKWEMY-ZBEGNZNMSA-N
XLogP2.38
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134542170) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cnn3c2CCC3)n1C1CC1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is REZJUDWDRKWEMY-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H23ClN8O3S/c1-11(16(31-2)17-21-8-12(20)9-22-17)32(29,30)26-19-25-24-18(28(19)13-5-6-13)14-10-23-27-7-3-4-15(14)27/h8-11,13,16H,3-7H2,1-2H3,(H,25,26)/t11-,16-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 478.97 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134542170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).