(E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one

C24H25ClFN5O — CID 170327809

IUPAC(E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC1c2c(-c3ccncc3)c(-c3ccc(Cl)cc3F)nn2CCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C24H25ClFN5O/c1-16-24-22(17-8-10-27-11-9-17)23(19-7-6-18(25)15-20(19)26)28-31(24)14-13-30(16)21(32)5-4-12-29(2)3/h4-11,15-16H,12-14H2,1-3H3/b5-4+
InChIKeyPEUZRHIQDCDYAC-SNAWJCMRSA-N
MW453.95 g/mol
LogP4.43
Rot. Bonds5

About (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 170327809) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID170327809
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name(E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC1c2c(-c3ccncc3)c(-c3ccc(Cl)cc3F)nn2CCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C24H25ClFN5O/c1-16-24-22(17-8-10-27-11-9-17)23(19-7-6-18(25)15-20(19)26)28-31(24)14-13-30(16)21(32)5-4-12-29(2)3/h4-11,15-16H,12-14H2,1-3H3/b5-4+
InChIKeyPEUZRHIQDCDYAC-SNAWJCMRSA-N
XLogP4.43
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Related Compounds

2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride
CID 170327810
(E)-1-[(6R)-2-(4-chlorophenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 170327422
(E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 170327396
(E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 170327848
1-[2-(4-methoxyphenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170328188
(6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride
CID 170327971
tert-butyl 2-(4-chloro-2-fluorophenyl)-6-ethyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 177002038
3-[(6S)-6-cyclopropyl-5-[(E)-4-(dimethylamino)but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-methylbenzonitrile
CID 177002067
(E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 175952891
(E)-4-(dimethylamino)-1-[2-[3-(hydroxymethyl)phenyl]-6-propan-2-yl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-en-1-one
CID 177001951
(E)-1-[(6S)-6-cyclopropyl-2-(3-cyclopropylphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 177001839
2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 170327776

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 170327809) is (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is CC1c2c(-c3ccncc3)c(-c3ccc(Cl)cc3F)nn2CCN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is PEUZRHIQDCDYAC-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c1-16-24-22(17-8-10-27-11-9-17)23(19-7-6-18(25)15-20(19)26)28-31(24)14-13-30(16)21(32)5-4-12-29(2)3/h4-11,15-16H,12-14H2,1-3H3/b5-4+.
What are the key properties of (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 453.95 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-chloro-2-fluorophenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 170327809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).