(2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

C20H22ClFN4O2 — CID 123937366

IUPAC(2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESCN1C=C(C(=O)N2CCn3nc(OCc4cccc(F)c4)cc3C2)CC1(C)Cl
InChIInChI=1S/C20H22ClFN4O2/c1-20(21)10-15(11-24(20)2)19(27)25-6-7-26-17(12-25)9-18(23-26)28-13-14-4-3-5-16(22)8-14/h3-5,8-9,11H,6-7,10,12-13H2,1-2H3
InChIKeyNFDPTPVMAGSKIJ-UHFFFAOYSA-N
MW404.87 g/mol
LogP3.12
Rot. Bonds4

About (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

(2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (PubChem CID 123937366) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
PubChem CID123937366
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name(2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESCN1C=C(C(=O)N2CCn3nc(OCc4cccc(F)c4)cc3C2)CC1(C)Cl
InChIInChI=1S/C20H22ClFN4O2/c1-20(21)10-15(11-24(20)2)19(27)25-6-7-26-17(12-25)9-18(23-26)28-13-14-4-3-5-16(22)8-14/h3-5,8-9,11H,6-7,10,12-13H2,1-2H3
InChIKeyNFDPTPVMAGSKIJ-UHFFFAOYSA-N
XLogP3.12
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4-methylphenyl)methanone
CID 118065767
(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane
CID 144757796
(3-fluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 72703213
ethane;(4-fluorophenyl)-[2-[(3-methylphenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 144757824
3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane
CID 144757835
(3-fluoro-3-methylcyclobutyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 118065782
(3-fluoro-4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 118065760
ethane;(4-fluorophenyl)-[2-[(4-methylphenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 144757830
1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
CID 123629266
ethane;(6-methyl-3-pyridinyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 144757774
(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 86706495
(2-methylpyrimidin-4-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 72703430

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The IUPAC name of (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (CID 123937366) is (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.
What is the SMILES notation for (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The canonical SMILES for (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is CN1C=C(C(=O)N2CCn3nc(OCc4cccc(F)c4)cc3C2)CC1(C)Cl.
What is the InChIKey of (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The InChIKey is NFDPTPVMAGSKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-20(21)10-15(11-24(20)2)19(27)25-6-7-26-17(12-25)9-18(23-26)28-13-14-4-3-5-16(22)8-14/h3-5,8-9,11H,6-7,10,12-13H2,1-2H3.
What are the key properties of (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
(2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone has a molecular weight of 404.87 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is sourced from PubChem (CID 123937366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).