3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one

C8H10ClN3O — CID 130722957

IUPAC3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
SMILESO=C(CCCl)N1Cc2cn[nH]c2C1
InChIInChI=1S/C8H10ClN3O/c9-2-1-8(13)12-4-6-3-10-11-7(6)5-12/h3H,1-2,4-5H2,(H,10,11)
InChIKeyDNYOSLXXQNJSIV-UHFFFAOYSA-N
MW199.64 g/mol
LogP0.88
Rot. Bonds2

About 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one

3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one (PubChem CID 130722957) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
PubChem CID130722957
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
SMILESO=C(CCCl)N1Cc2cn[nH]c2C1
InChIInChI=1S/C8H10ClN3O/c9-2-1-8(13)12-4-6-3-10-11-7(6)5-12/h3H,1-2,4-5H2,(H,10,11)
InChIKeyDNYOSLXXQNJSIV-UHFFFAOYSA-N
XLogP0.88
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylbutan-1-one
CID 130641997
cyclopropyl(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 130872132
3-[(2R)-4-methylpentan-2-yl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 97050780
N-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
CID 130690431
4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 71856956
[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-1-bicyclo[2.2.2]octanyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 166234515
2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone
CID 167905887
(2-methoxyphenyl) 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 172708505
1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxamide
CID 130658981
2-(5-methylthiophen-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 86859600
trifluoromethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 153306399
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 100574207

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one (CID 130722957) is 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one is O=C(CCCl)N1Cc2cn[nH]c2C1.
What is the InChIKey of 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The InChIKey is DNYOSLXXQNJSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O/c9-2-1-8(13)12-4-6-3-10-11-7(6)5-12/h3H,1-2,4-5H2,(H,10,11).
What are the key properties of 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one has a molecular weight of 199.64 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one is sourced from PubChem (CID 130722957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).