1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

C18H25N5O — CID 92603429

IUPAC1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2C[C@H]3CCc4cn[nH]c4[C@H]3C2)n1
InChIInChI=1S/C18H25N5O/c1-12-8-13(2)23(21-12)7-3-4-17(24)22-10-15-6-5-14-9-19-20-18(14)16(15)11-22/h8-9,15-16H,3-7,10-11H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyDAJQRFYIPJWTTL-CVEARBPZSA-N
MW327.43 g/mol
LogP2.19
Rot. Bonds4

About 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 92603429) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID92603429
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2C[C@H]3CCc4cn[nH]c4[C@H]3C2)n1
InChIInChI=1S/C18H25N5O/c1-12-8-13(2)23(21-12)7-3-4-17(24)22-10-15-6-5-14-9-19-20-18(14)16(15)11-22/h8-9,15-16H,3-7,10-11H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyDAJQRFYIPJWTTL-CVEARBPZSA-N
XLogP2.19
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 92603429) is 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2C[C@H]3CCc4cn[nH]c4[C@H]3C2)n1.
What is the InChIKey of 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is DAJQRFYIPJWTTL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25N5O/c1-12-8-13(2)23(21-12)7-3-4-17(24)22-10-15-6-5-14-9-19-20-18(14)16(15)11-22/h8-9,15-16H,3-7,10-11H2,1-2H3,(H,19,20)/t15-,16+/m1/s1.
What are the key properties of 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 327.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aR)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 92603429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).