(3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile

C18H19N5O2 — CID 134363575

IUPAC(3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESCOc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)[nH]n2)cc1
InChIInChI=1S/C18H19N5O2/c1-25-14-4-2-12(3-5-14)15-8-16(21-20-15)18(24)23-7-6-13-9-22(11-19)10-17(13)23/h2-5,8,13,17H,6-7,9-10H2,1H3,(H,20,21)/t13-,17+/m1/s1
InChIKeyIHVYISFJPUVGPN-DYVFJYSZSA-N
MW337.38 g/mol
LogP1.71
Rot. Bonds3

About (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile

(3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (PubChem CID 134363575) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.

Molecular Properties

Compound Name(3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
PubChem CID134363575
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESCOc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)[nH]n2)cc1
InChIInChI=1S/C18H19N5O2/c1-25-14-4-2-12(3-5-14)15-8-16(21-20-15)18(24)23-7-6-13-9-22(11-19)10-17(13)23/h2-5,8,13,17H,6-7,9-10H2,1H3,(H,20,21)/t13-,17+/m1/s1
InChIKeyIHVYISFJPUVGPN-DYVFJYSZSA-N
XLogP1.71
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The IUPAC name of (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (CID 134363575) is (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.
What is the SMILES notation for (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The canonical SMILES for (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is COc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)[nH]n2)cc1.
What is the InChIKey of (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The InChIKey is IHVYISFJPUVGPN-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-25-14-4-2-12(3-5-14)15-8-16(21-20-15)18(24)23-7-6-13-9-22(11-19)10-17(13)23/h2-5,8,13,17H,6-7,9-10H2,1H3,(H,20,21)/t13-,17+/m1/s1.
What are the key properties of (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
(3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is sourced from PubChem (CID 134363575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).