6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C22H23N5O2S — CID 58015706

IUPAC6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccs3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C22H23N5O2S/c1-22(2)18-15(19(26-25-18)24-20(28)17-9-6-10-30-17)12-27(22)21(29)23-16-11-14(16)13-7-4-3-5-8-13/h3-10,14,16H,11-12H2,1-2H3,(H,23,29)(H2,24,25,26,28)/t14-,16+/m1/s1
InChIKeyLAQDCHIEPAJERI-ZBFHGGJFSA-N
MW421.53 g/mol
LogP4.04
Rot. Bonds4

About 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 58015706) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID58015706
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccs3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C22H23N5O2S/c1-22(2)18-15(19(26-25-18)24-20(28)17-9-6-10-30-17)12-27(22)21(29)23-16-11-14(16)13-7-4-3-5-8-13/h3-10,14,16H,11-12H2,1-2H3,(H,23,29)(H2,24,25,26,28)/t14-,16+/m1/s1
InChIKeyLAQDCHIEPAJERI-ZBFHGGJFSA-N
XLogP4.04
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 58015706) is 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC1(C)c2[nH]nc(NC(=O)c3cccs3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is LAQDCHIEPAJERI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-22(2)18-15(19(26-25-18)24-20(28)17-9-6-10-30-17)12-27(22)21(29)23-16-11-14(16)13-7-4-3-5-8-13/h3-10,14,16H,11-12H2,1-2H3,(H,23,29)(H2,24,25,26,28)/t14-,16+/m1/s1.
What are the key properties of 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 58015706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).