[1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone

C18H25N5O — CID 97405335

IUPAC[1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1Cc2c(CN3CCCCC3)nn(C)c2C1
InChIInChI=1S/C18H25N5O/c1-20-8-6-7-16(20)18(24)23-11-14-15(19-21(2)17(14)13-23)12-22-9-4-3-5-10-22/h6-8H,3-5,9-13H2,1-2H3
InChIKeyNFWILNCXPCIZJI-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.90
Rot. Bonds3

About [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone

[1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97405335) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97405335
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name[1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1Cc2c(CN3CCCCC3)nn(C)c2C1
InChIInChI=1S/C18H25N5O/c1-20-8-6-7-16(20)18(24)23-11-14-15(19-21(2)17(14)13-23)12-22-9-4-3-5-10-22/h6-8H,3-5,9-13H2,1-2H3
InChIKeyNFWILNCXPCIZJI-UHFFFAOYSA-N
XLogP1.90
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10022354, Example 2
CID 95834606
US10022354, Example 1
CID 95834607
US10022354, Example 78
CID 110264830
US10022354, Example 45
CID 121279684
N-hydroxy-5-(1-methylpyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 58465584
2-[5-methyl-4-(4-pyrrol-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049685
(1-methylpyrrol-2-yl)-[(5S)-2-pyridin-4-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3235211
1-Cyclopentyl-3-ethyl-6-pyridin-3-yl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 10542997
N-[2-(dimethylamino)ethyl]-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 56789515
[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 121279698
US10343992, Example 151
CID 122590825
US10343992, Example 179
CID 122590853

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone (CID 97405335) is [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1Cc2c(CN3CCCCC3)nn(C)c2C1.
What is the InChIKey of [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is NFWILNCXPCIZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-20-8-6-7-16(20)18(24)23-11-14-15(19-21(2)17(14)13-23)12-22-9-4-3-5-10-22/h6-8H,3-5,9-13H2,1-2H3.
What are the key properties of [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone?
[1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 327.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97405335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).